5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-(dimethylamino)-1-[6-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone

C77H95Cl2FN18O8P4 — CID 158132961

About 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-(dimethylamino)-1-[6-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone

5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-(dimethylamino)-1-[6-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone (PubChem CID 158132961) has the molecular formula C77H95Cl2FN18O8P4 and a molecular weight of 1614.52 g/mol. Its IUPAC name is 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-(dimethylamino)-1-[6-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone.

Molecular Properties

• Compound Name: 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-(dimethylamino)-1-[6-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone
• PubChem CID: 158132961
• Molecular Formula: C77H95Cl2FN18O8P4
• Molecular Weight: 1614.52 g/mol
• Exact Mass: 1612.59
• IUPAC Name: 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-(dimethylamino)-1-[6-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(F)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc2c(cc1Nc1nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2
• InChI: InChI=1S/C29H38ClFN7O2P.C27H32N7O3P.C21H25ClN4O3P2/c1-36-13-15-37(16-14-36)20-9-11-38(12-10-20)25-18-26(40-2)24(17-22(25)31)34-29-32-19-21(30)28(35-29)33-23-7-5-6-8-27(23)41(3,4)39;1-33(2)16-24(35)34-13-11-17-14-22(37-3)20(15-21(17)34)30-27-31-25-18(10-12-28-25)26(32-27)29-19-8-6-7-9-23(19)38(4,5)36;1-29-18-12-14(30(2,3)27)10-11-16(18)25-21-23-13-15(22)20(26-21)24-17-8-6-7-9-19(17)31(4,5)28/h5-8,17-20H,9-16H2,1-4H3,(H2,32,33,34,35);6-10,12,14-15H,11,13,16H2,1-5H3,(H3,28,29,30,31,32);6-13H,1-5H3,(H2,23,24,25,26)
• InChIKey: FSZTZJHDKIGGPV-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 294.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1614.52
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-(dimethylamino)-1-[6-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone?

The IUPAC name of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-(dimethylamino)-1-[6-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone (CID 158132961) is 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-(dimethylamino)-1-[6-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone.

What is the SMILES notation for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-(dimethylamino)-1-[6-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone?

The canonical SMILES for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-(dimethylamino)-1-[6-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(F)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1cc2c(cc1Nc1nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n1)N(C(=O)CN(C)C)CC2.

What is the InChIKey of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-(dimethylamino)-1-[6-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone?

The InChIKey is FSZTZJHDKIGGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClFN7O2P.C27H32N7O3P.C21H25ClN4O3P2/c1-36-13-15-37(16-14-36)20-9-11-38(12-10-20)25-18-26(40-2)24(17-22(25)31)34-29-32-19-21(30)28(35-29)33-23-7-5-6-8-27(23)41(3,4)39;1-33(2)16-24(35)34-13-11-17-14-22(37-3)20(15-21(17)34)30-27-31-25-18(10-12-28-25)26(32-27)29-19-8-6-7-9-23(19)38(4,5)36;1-29-18-12-14(30(2,3)27)10-11-16(18)25-21-23-13-15(22)20(26-21)24-17-8-6-7-9-19(17)31(4,5)28/h5-8,17-20H,9-16H2,1-4H3,(H2,32,33,34,35);6-10,12,14-15H,11,13,16H2,1-5H3,(H3,28,29,30,31,32);6-13H,1-5H3,(H2,23,24,25,26).

What are the key properties of 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-(dimethylamino)-1-[6-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone?

5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-(dimethylamino)-1-[6-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone has a molecular weight of 1614.52 g/mol, XLogP of 14.50, 23 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[5-fluoro-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-(dimethylamino)-1-[6-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methoxy-2,3-dihydroindol-1-yl]ethanone is sourced from PubChem (CID 158132961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).