5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

C78H97ClN15O11P3S2 — CID 160921369

About 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine

5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 160921369) has the molecular formula C78H97ClN15O11P3S2 and a molecular weight of 1613.24 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
• PubChem CID: 160921369
• Molecular Formula: C78H97ClN15O11P3S2
• Molecular Weight: 1613.24 g/mol
• Exact Mass: 1611.58
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2c(C)cccc2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(CC=O)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2ccn(-c3ccccc3S(=O)(=O)C(C)C)c2n1
• InChI: InChI=1S/C30H41ClN7O2P.C24H29N4O5PS.C24H27N4O4PS/c1-21-7-6-8-27(41(4,5)39)28(21)34-29-24(31)20-32-30(35-29)33-25-10-9-23(19-26(25)40-3)37-13-11-22(12-14-37)38-17-15-36(2)16-18-38;1-16(2)35(31,32)22-9-7-6-8-20(22)26-23-17(12-13-29)15-25-24(28-23)27-19-11-10-18(34(4,5)30)14-21(19)33-3;1-16(2)34(30,31)22-9-7-6-8-20(22)28-13-12-17-15-25-24(27-23(17)28)26-19-11-10-18(33(4,5)29)14-21(19)32-3/h6-10,19-20,22H,11-18H2,1-5H3,(H2,32,33,34,35);6-11,13-16H,12H2,1-5H3,(H2,25,26,27,28);6-16H,1-5H3,(H,25,26,27)
• InChIKey: SSBPMBQQCGMRSF-UHFFFAOYSA-N
• XLogP: 14.15
• TPSA: 316.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.24
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine (CID 160921369) is 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2c(C)cccc2P(C)(C)=O)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc(CC=O)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P(C)(C)=O)ccc1Nc1ncc2ccn(-c3ccccc3S(=O)(=O)C(C)C)c2n1.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?

The InChIKey is SSBPMBQQCGMRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN7O2P.C24H29N4O5PS.C24H27N4O4PS/c1-21-7-6-8-27(41(4,5)39)28(21)34-29-24(31)20-32-30(35-29)33-25-10-9-23(19-26(25)40-3)37-13-11-22(12-14-37)38-17-15-36(2)16-18-38;1-16(2)35(31,32)22-9-7-6-8-20(22)26-23-17(12-13-29)15-25-24(28-23)27-19-11-10-18(34(4,5)30)14-21(19)33-3;1-16(2)34(30,31)22-9-7-6-8-20(22)28-13-12-17-15-25-24(27-23(17)28)26-19-11-10-18(33(4,5)29)14-21(19)32-3/h6-10,19-20,22H,11-18H2,1-5H3,(H2,32,33,34,35);6-11,13-16H,12H2,1-5H3,(H2,25,26,27,28);6-16H,1-5H3,(H,25,26,27).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine?

5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 1613.24 g/mol, XLogP of 14.15, 25 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphoryl-6-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;2-[2-(4-dimethylphosphoryl-2-methoxyanilino)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-5-yl]acetaldehyde;N-(4-dimethylphosphoryl-2-methoxyphenyl)-7-(2-propan-2-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 160921369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).