5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine

C81H103ClN15O11P3S2 — CID 159896232

About 5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine

5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 159896232) has the molecular formula C81H103ClN15O11P3S2 and a molecular weight of 1655.32 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine
• PubChem CID: 159896232
• Molecular Formula: C81H103ClN15O11P3S2
• Molecular Weight: 1655.32 g/mol
• Exact Mass: 1653.63
• IUPAC Name: 5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Cc1nc2c(c(Nc3ccccc3P(C)(C)=O)n1)C=CC2.COc1cc(P(C)(C)=O)ccc1Nc1ncc(OC)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P2(=O)CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C30H40ClN6O4PS.C28H34N5O2P.C23H29N4O5PS/c1-21(2)43(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)42(38)17-15-37(16-18-42)22-11-13-36(3)14-12-22;1-32-14-16-33(17-15-32)21-13-12-20(25(19-21)35-2)18-27-29-23-10-7-8-22(23)28(31-27)30-24-9-5-6-11-26(24)36(3,4)34;1-15(2)34(29,30)21-10-8-7-9-18(21)25-22-20(32-4)14-24-23(27-22)26-17-12-11-16(33(5,6)28)13-19(17)31-3/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35);5-9,11-13,19H,10,14-18H2,1-4H3,(H,29,30,31);7-15H,1-6H3,(H2,24,25,26,27)
• InChIKey: NVJKSIBEQFDIGN-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 306.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1655.32
LogP ≤ 5	14.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine?

The IUPAC name of 5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine (CID 159896232) is 5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine.

What is the SMILES notation for 5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine?

The canonical SMILES for 5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine is COc1cc(N2CCN(C)CC2)ccc1Cc1nc2c(c(Nc3ccccc3P(C)(C)=O)n1)C=CC2.COc1cc(P(C)(C)=O)ccc1Nc1ncc(OC)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.COc1cc(P2(=O)CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine?

The InChIKey is NVJKSIBEQFDIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClN6O4PS.C28H34N5O2P.C23H29N4O5PS/c1-21(2)43(39,40)28-8-6-5-7-26(28)33-29-24(31)20-32-30(35-29)34-25-10-9-23(19-27(25)41-4)42(38)17-15-37(16-18-42)22-11-13-36(3)14-12-22;1-32-14-16-33(17-15-32)21-13-12-20(25(19-21)35-2)18-27-29-23-10-7-8-22(23)28(31-27)30-24-9-5-6-11-26(24)36(3,4)34;1-15(2)34(29,30)21-10-8-7-9-18(21)25-22-20(32-4)14-24-23(27-22)26-17-12-11-16(33(5,6)28)13-19(17)31-3/h5-10,19-22H,11-18H2,1-4H3,(H2,32,33,34,35);5-9,11-13,19H,10,14-18H2,1-4H3,(H,29,30,31);7-15H,1-6H3,(H2,24,25,26,27).

What are the key properties of 5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine?

5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 1655.32 g/mol, XLogP of 14.01, 25 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-methoxy-4-[1-(1-methylpiperidin-4-yl)-4-oxo-1,4λ5-azaphosphinan-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-(4-dimethylphosphoryl-2-methoxyphenyl)-5-methoxy-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 159896232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).