[4-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;2-fluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-cyclopenta[b]pyridin-4-yl]amino]benzamide

C91H115Cl2FN21O8P — CID 157310885

About [4-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;2-fluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-cyclopenta[b]pyridin-4-yl]amino]benzamide

[4-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;2-fluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-cyclopenta[b]pyridin-4-yl]amino]benzamide (PubChem CID 157310885) has the molecular formula C91H115Cl2FN21O8P and a molecular weight of 1751.94 g/mol. Its IUPAC name is [4-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;2-fluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-cyclopenta[b]pyridin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: [4-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;2-fluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-cyclopenta[b]pyridin-4-yl]amino]benzamide
• PubChem CID: 157310885
• Molecular Formula: C91H115Cl2FN21O8P
• Molecular Weight: 1751.94 g/mol
• Exact Mass: 1749.83
• IUPAC Name: [4-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;2-fluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-cyclopenta[b]pyridin-4-yl]amino]benzamide
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(C(=O)N3CCP(C)(=O)CC3)cc2OC)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2OC)n1.COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1cc(Nc2cccc(F)c2C(N)=O)c2c(n1)CC=C2
• InChI: InChI=1S/C34H46ClN8O4P.C29H33FN6O2.C28H36ClN7O2/c1-40-13-15-42(16-14-40)25-9-11-41(12-10-25)26-6-8-29(31(22-26)47-3)38-34-36-23-27(35)32(39-34)37-28-7-5-24(21-30(28)46-2)33(44)43-17-19-48(4,45)20-18-43;1-18(2)35-12-14-36(15-13-35)19-10-11-23(26(16-19)38-3)34-27-17-25(20-6-4-8-22(20)33-27)32-24-9-5-7-21(30)28(24)29(31)37;1-34-14-16-36(17-15-34)20-10-12-35(13-11-20)21-8-9-24(26(18-21)38-3)32-28-30-19-22(29)27(33-28)31-23-6-4-5-7-25(23)37-2/h5-8,21-23,25H,9-20H2,1-4H3,(H2,36,37,38,39);4-7,9-11,16-18H,8,12-15H2,1-3H3,(H2,31,37)(H2,32,33,34);4-9,18-20H,10-17H2,1-3H3,(H2,30,31,32,33)
• InChIKey: BDAISHRQWWIGJR-UHFFFAOYSA-N
• XLogP: 15.06
• TPSA: 289.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1751.94
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;2-fluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-cyclopenta[b]pyridin-4-yl]amino]benzamide?

The IUPAC name of [4-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;2-fluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-cyclopenta[b]pyridin-4-yl]amino]benzamide (CID 157310885) is [4-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;2-fluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-cyclopenta[b]pyridin-4-yl]amino]benzamide.

What is the SMILES notation for [4-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;2-fluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-cyclopenta[b]pyridin-4-yl]amino]benzamide?

The canonical SMILES for [4-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;2-fluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-cyclopenta[b]pyridin-4-yl]amino]benzamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(C(=O)N3CCP(C)(=O)CC3)cc2OC)n1.COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2OC)n1.COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1cc(Nc2cccc(F)c2C(N)=O)c2c(n1)CC=C2.

What is the InChIKey of [4-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;2-fluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-cyclopenta[b]pyridin-4-yl]amino]benzamide?

The InChIKey is BDAISHRQWWIGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46ClN8O4P.C29H33FN6O2.C28H36ClN7O2/c1-40-13-15-42(16-14-40)25-9-11-41(12-10-25)26-6-8-29(31(22-26)47-3)38-34-36-23-27(35)32(39-34)37-28-7-5-24(21-30(28)46-2)33(44)43-17-19-48(4,45)20-18-43;1-18(2)35-12-14-36(15-13-35)19-10-11-23(26(16-19)38-3)34-27-17-25(20-6-4-8-22(20)33-27)32-24-9-5-7-21(30)28(24)29(31)37;1-34-14-16-36(17-15-34)20-10-12-35(13-11-20)21-8-9-24(26(18-21)38-3)32-28-30-19-22(29)27(33-28)31-23-6-4-5-7-25(23)37-2/h5-8,21-23,25H,9-20H2,1-4H3,(H2,36,37,38,39);4-7,9-11,16-18H,8,12-15H2,1-3H3,(H2,31,37)(H2,32,33,34);4-9,18-20H,10-17H2,1-3H3,(H2,30,31,32,33).

What are the key properties of [4-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;2-fluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-cyclopenta[b]pyridin-4-yl]amino]benzamide?

[4-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;2-fluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-cyclopenta[b]pyridin-4-yl]amino]benzamide has a molecular weight of 1751.94 g/mol, XLogP of 15.06, 25 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]-3-methoxyphenyl]-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)methanone;5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;2-fluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-cyclopenta[b]pyridin-4-yl]amino]benzamide is sourced from PubChem (CID 157310885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).