2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C33H40N9O3P — CID 164550671

IUPAC2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc2c(cc1Nc1nc(Nc3ccccc3P(C)(C)=O)c3c(C#N)c[nH]c3n1)OC[C@H]1C[C@@H](N3CCN(C)CC3)CCN21
InChIInChI=1S/C33H40N9O3P/c1-40-11-13-41(14-12-40)22-9-10-42-23(15-22)20-45-28-16-25(27(44-2)17-26(28)42)37-33-38-31-30(21(18-34)19-35-31)32(39-33)36-24-7-5-6-8-29(24)46(3,4)43/h5-8,16-17,19,22-23H,9-15,20H2,1-4H3,(H3,35,36,37,38,39)/t22-,23+/m0/s1
InChIKeyYDSLZRJVEPECRY-XZOQPEGZSA-N
MW641.72 g/mol
LogP4.55
Rot. Bonds7

About 2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 164550671) has the molecular formula C33H40N9O3P and a molecular weight of 641.72 g/mol. Its IUPAC name is 2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID164550671
Molecular FormulaC33H40N9O3P
Molecular Weight641.72 g/mol
Exact Mass641.30
IUPAC Name2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc2c(cc1Nc1nc(Nc3ccccc3P(C)(C)=O)c3c(C#N)c[nH]c3n1)OC[C@H]1C[C@@H](N3CCN(C)CC3)CCN21
InChIInChI=1S/C33H40N9O3P/c1-40-11-13-41(14-12-40)22-9-10-42-23(15-22)20-45-28-16-25(27(44-2)17-26(28)42)37-33-38-31-30(21(18-34)19-35-31)32(39-33)36-24-7-5-6-8-29(24)46(3,4)43/h5-8,16-17,19,22-23H,9-15,20H2,1-4H3,(H3,35,36,37,38,39)/t22-,23+/m0/s1
InChIKeyYDSLZRJVEPECRY-XZOQPEGZSA-N
XLogP4.55
TPSA134.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.72
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

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-[(4aR)-3-cyclopropyl-9-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164550608
5-chloro-4-N-[2-(dimethylamino)phenyl]-2-N-(9-methoxy-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 167134366
4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine
CID 164820900
4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648713
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303331
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide
CID 176856572
2-N-[(4aR)-3-cyclopropyl-9-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 164550615
4-cyclopropyl-2-[(6-methoxy-2-methyl-1-oxo-3H-isoindol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 146393796
4-(ethylamino)-2-[(6-methoxy-2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155022221
2-N-[(4aS)-3-(oxan-4-yl)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155140105

Frequently Asked Questions

What is the IUPAC name of 2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 164550671) is 2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc2c(cc1Nc1nc(Nc3ccccc3P(C)(C)=O)c3c(C#N)c[nH]c3n1)OC[C@H]1C[C@@H](N3CCN(C)CC3)CCN21.
What is the InChIKey of 2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is YDSLZRJVEPECRY-XZOQPEGZSA-N. The full InChI is InChI=1S/C33H40N9O3P/c1-40-11-13-41(14-12-40)22-9-10-42-23(15-22)20-45-28-16-25(27(44-2)17-26(28)42)37-33-38-31-30(21(18-34)19-35-31)32(39-33)36-24-7-5-6-8-29(24)46(3,4)43/h5-8,16-17,19,22-23H,9-15,20H2,1-4H3,(H3,35,36,37,38,39)/t22-,23+/m0/s1.
What are the key properties of 2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 641.72 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aR,8S)-2-methoxy-8-(4-methylpiperazin-1-yl)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-3-yl]amino]-4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 164550671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).