chempirical

6-Ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[(tetrahydro-2H-pyran-4-yl)amino]-2-pyrazinecarboxamide

C29H44N8O3CAS 1254053-43-4552.72 g/mol

Open in Covalent MOL file
NNH2ONNNNOHNHNO
AmideEtherSecondary amineTertiary amine

Properties

Molecular formula
C29H44N8O3
Molar mass
552.72 g/mol
Exact mass
552.3536 Da
logP
2.12Crippen estimate
Polar surface area
124.3 Ų
H-bond donors / acceptors
3 / 9
Rotatable bonds
8

Identifiers

CAS number
1254053-43-4
SMILES
CCc1nc(C(N)=O)c(=Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)[nH]c1NC1CCOCC1
InChIKey
GYQYAJJFPNQOOW-UHFFFAOYSA-N
InChI
InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)

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Names and synonyms

3 names
  • 2-Pyrazinecarboxamide, 6-ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[(tetrahydro-2H-pyran-4-yl)amino]-
  • ASP 2215
  • Gilteritinib

Work with 6-Ethyl-3-[[3-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]amino]-5-[(tetrahydro-2H-pyran-4-yl)amino]-2-pyrazinecarboxamide

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

1-[1-(3-Methoxy-4-nitrophenyl)-4-piperidinyl]-4-methylpiperazine761440-65-733 % similar 5-Chloro-N2-[2-methoxy-4-[4-(4-methyl-1-piperazinyl)-1-piperidinyl]phenyl]-N4-[2-[(1-methylethyl)sulfonyl]phenyl]-2,4-pyrimidinediamine761439-42-332 % similar Brigatinib1197953-54-032 % similar

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

Elsewhere

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