2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C32H36N10O — CID 167134153

IUPAC2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1c(Nc2nc(Nc3ccc4c(c3)OCC3C[C@@H](N5CCN(C)CC5)CCN43)nc3[nH]ccc23)ccc2nccnc12
InChIInChI=1S/C32H36N10O/c1-20-25(4-5-26-29(20)34-11-10-33-26)37-31-24-7-9-35-30(24)38-32(39-31)36-21-3-6-27-28(17-21)43-19-23-18-22(8-12-42(23)27)41-15-13-40(2)14-16-41/h3-7,9-11,17,22-23H,8,12-16,18-19H2,1-2H3,(H3,35,36,37,38,39)/t22-,23?/m0/s1
InChIKeySJBZOBZKYWQCBT-NQCNTLBGSA-N
MW576.71 g/mol
LogP4.67
Rot. Bonds5

About 2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 167134153) has the molecular formula C32H36N10O and a molecular weight of 576.71 g/mol. Its IUPAC name is 2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID167134153
Molecular FormulaC32H36N10O
Molecular Weight576.71 g/mol
Exact Mass576.31
IUPAC Name2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCc1c(Nc2nc(Nc3ccc4c(c3)OCC3C[C@@H](N5CCN(C)CC5)CCN43)nc3[nH]ccc23)ccc2nccnc12
InChIInChI=1S/C32H36N10O/c1-20-25(4-5-26-29(20)34-11-10-33-26)37-31-24-7-9-35-30(24)38-32(39-31)36-21-3-6-27-28(17-21)43-19-23-18-22(8-12-42(23)27)41-15-13-40(2)14-16-41/h3-7,9-11,17,22-23H,8,12-16,18-19H2,1-2H3,(H3,35,36,37,38,39)/t22-,23?/m0/s1
InChIKeySJBZOBZKYWQCBT-NQCNTLBGSA-N
XLogP4.67
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.71
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Related Compounds

6-N-[2-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N,5-N-dimethylquinoxaline-5,6-diamine
CID 167155575
5-bromo-2-N-(3-cyclopropyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 167134157
2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfanyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014300
2-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014299
6-N-[2-[5-ethyl-2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-5-N-methyl-5-N-methylsulfanylquinoxaline-5,6-diamine
CID 170248364
N-[5-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-8-[[4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-enamide
CID 164563895
4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[5-methyl-4-(4-methylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164563972
4-N-(8-dimethylphosphanylimidazo[1,2-a]pyridin-7-yl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167155561
2-N-[(6aS,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164550658
2-N-[5-(1-amino-3-methyliminoprop-1-en-2-yl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 174020601
2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethoxy)phenyl]-4-N-(1-methylsulfonyl-2,3-dihydroindol-7-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167014341
6-acetyl-2-[[(4aR)-3-(1-methylpiperidin-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 163564929

Frequently Asked Questions

What is the IUPAC name of 2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 167134153) is 2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is Cc1c(Nc2nc(Nc3ccc4c(c3)OCC3C[C@@H](N5CCN(C)CC5)CCN43)nc3[nH]ccc23)ccc2nccnc12.
What is the InChIKey of 2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is SJBZOBZKYWQCBT-NQCNTLBGSA-N. The full InChI is InChI=1S/C32H36N10O/c1-20-25(4-5-26-29(20)34-11-10-33-26)37-31-24-7-9-35-30(24)38-32(39-31)36-21-3-6-27-28(17-21)43-19-23-18-22(8-12-42(23)27)41-15-13-40(2)14-16-41/h3-7,9-11,17,22-23H,8,12-16,18-19H2,1-2H3,(H3,35,36,37,38,39)/t22-,23?/m0/s1.
What are the key properties of 2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 576.71 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(8S)-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]-4-N-(5-methylquinoxalin-6-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 167134153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).