Buparlisib

C₁₈H₂₁F₃N₆O₂CAS 1202777-78-3410.40 g/mol

Open in Covalent MOL file

Alkyl halide Ether Tertiary amine

Properties

Molecular formula: C₁₈H₂₁F₃N₆O₂
Molar mass: 410.40 g/mol
Exact mass: 410.1678 Da
logP: 1.64Crippen estimate
Polar surface area: 90.4 Å²
H-bond donors / acceptors: 2 / 7
Rotatable bonds: 3

Hazards

Danger

H301 Toxic if swallowed50% of notifiers
H341 Suspected of causing genetic defects100% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P280, P301+P316, P318, P319, P321, P330, P405, P501

Identifiers

CAS number

1202777-78-3

SMILES

N=c1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)c[nH]1

InChIKey

CWHUFRVAEUJCEF-UHFFFAOYSA-N

InChI

InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names

2-Pyridinamine, 5-(2,6-di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)-
5-(2,6-Di-4-morpholinyl-4-pyrimidinyl)-4-(trifluoromethyl)-2-pyridinamine
BKM 120
NVP-BKM 120
BKM 120NX
5-(2,6-Dimorpholinopyrimidin-4-yl)-4-(trifluoromethyl)pyridine-2-amine

Work with Buparlisib

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Buparlisib944396-07-0

Similar compounds

4,4'-(6-Chloropyrimidine-2,4-diyl)dimorpholine10244-24-342 % similar 5-Bromo-4-(trifluoromethyl)pyridin-2-amine944401-56-336 % similar 4-(4,6-Dichloropyrimidin-2-yl)morpholine10397-13-434 % similar 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-2-pyridinamine944401-57-433 % similar 2,4-Dichloro-6-morpholino-1,3,5-triazine6601-22-533 % similar 3-Amino-4-(4-morpholino)benzotrifluoride784-57-632 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook