2-[[2-Ethoxy-4-(4-hydroxy-1-piperidinyl)phenyl]amino]-5,11-dihydro-5,11-dimethyl-6H-pyrimido[4,5-B][1,4]benzodiazepin-6-one

C₂₆H₃₀N₆O₃CAS 1234480-50-2474.57 g/mol

Open in Covalent MOL file

Alcohol Amide Ether Lactam Secondary amine Tertiary amine

Properties

Molecular formula: C₂₆H₃₀N₆O₃
Molar mass: 474.57 g/mol
Exact mass: 474.2379 Da
logP: 3.94Crippen estimate
Polar surface area: 94.1 Å²
H-bond donors / acceptors: 2 / 8
Rotatable bonds: 5

Identifiers

CAS number

1234480-50-2

SMILES

CCOC1=C(C=CC(=C1)N2CCC(CC2)O)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)C

InChIKey

QAPAJIZPZGWAND-UHFFFAOYSA-N

InChI

InChI=1S/C26H30N6O3/c1-4-35-23-15-17(32-13-11-18(33)12-14-32)9-10-20(23)28-26-27-16-22-24(29-26)30(2)21-8-6-5-7-19(21)25(34)31(22)3/h5-10,15-16,18,33H,4,11-14H2,1-3H3,(H,27,28,29)

Weigh it out

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

Names and synonyms

1 names

Xmd8-92

Work with 2-[[2-Ethoxy-4-(4-hydroxy-1-piperidinyl)phenyl]amino]-5,11-dihydro-5,11-dimethyl-6H-pyrimido[4,5-B][1,4]benzodiazepin-6-one

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

Similar compounds

Bi 2536755038-02-937 % similar Brigatinib1197953-54-037 % similar Wz40021213269-23-834 % similar Volasertib755038-65-433 % similar 7,7-Bis[4-(diethylamino)-2-ethoxyphenyl]furo[3,4-B]pyridin-5(7H)-one132467-74-432 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook