2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine

C106H130Cl3N21O7P4 — CID 157396537

About 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine

2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine (PubChem CID 157396537) has the molecular formula C106H130Cl3N21O7P4 and a molecular weight of 2040.60 g/mol. Its IUPAC name is 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine
• PubChem CID: 157396537
• Molecular Formula: C106H130Cl3N21O7P4
• Molecular Weight: 2040.60 g/mol
• Exact Mass: 2037.85
• IUPAC Name: 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine
• SMILES: COc1cc(N2CCC(N3CCCC3)CC2)ccc1Cc1nc2c(c(Nc3ccccc3P(C)(C)=O)n1)C=CC2.COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1ccccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2C)ncc1Cl.Cc1cc(N2CCN3CCCC3C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C32H40N5O2P.C28H36ClN6O2P.C26H32ClN6OP.C20H22ClN4O2P/c1-39-29-22-25(37-19-15-24(16-20-37)36-17-6-7-18-36)14-13-23(29)21-31-33-27-11-8-9-26(27)32(35-31)34-28-10-4-5-12-30(28)40(2,3)38;1-37-25-18-21(35-16-12-20(13-17-35)34-14-6-7-15-34)10-11-23(25)32-28-30-19-22(29)27(33-28)31-24-8-4-5-9-26(24)38(2,3)36;1-18-15-19(33-14-13-32-12-6-7-20(32)17-33)10-11-22(18)30-26-28-16-21(27)25(31-26)29-23-8-4-5-9-24(23)35(2,3)34;1-13-11-14(28(3,4)26)9-10-16(13)24-20-22-12-15(21)19(25-20)23-17-7-5-6-8-18(17)27-2/h4-5,8-10,12-14,22,24H,6-7,11,15-21H2,1-3H3,(H,33,34,35);4-5,8-11,18-20H,6-7,12-17H2,1-3H3,(H2,30,31,32,33);4-5,8-11,15-16,20H,6-7,12-14,17H2,1-3H3,(H2,28,29,30,31);5-12H,1-4H3,(H2,22,23,24,25)
• InChIKey: BMQDJOOZHRHHOL-UHFFFAOYSA-N
• XLogP: 22.28
• TPSA: 302.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 28
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2040.60
LogP ≤ 5	22.28
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine?

The IUPAC name of 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine (CID 157396537) is 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine.

What is the SMILES notation for 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine?

The canonical SMILES for 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine is COc1cc(N2CCC(N3CCCC3)CC2)ccc1Cc1nc2c(c(Nc3ccccc3P(C)(C)=O)n1)C=CC2.COc1cc(N2CCC(N3CCCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.COc1ccccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2C)ncc1Cl.Cc1cc(N2CCN3CCCC3C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine?

The InChIKey is BMQDJOOZHRHHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N5O2P.C28H36ClN6O2P.C26H32ClN6OP.C20H22ClN4O2P/c1-39-29-22-25(37-19-15-24(16-20-37)36-17-6-7-18-36)14-13-23(29)21-31-33-27-11-8-9-26(27)32(35-31)34-28-10-4-5-12-30(28)40(2,3)38;1-37-25-18-21(35-16-12-20(13-17-35)34-14-6-7-15-34)10-11-23(25)32-28-30-19-22(29)27(33-28)31-24-8-4-5-9-26(24)38(2,3)36;1-18-15-19(33-14-13-32-12-6-7-20(32)17-33)10-11-22(18)30-26-28-16-21(27)25(31-26)29-23-8-4-5-9-24(23)35(2,3)34;1-13-11-14(28(3,4)26)9-10-16(13)24-20-22-12-15(21)19(25-20)23-17-7-5-6-8-18(17)27-2/h4-5,8-10,12-14,22,24H,6-7,11,15-21H2,1-3H3,(H,33,34,35);4-5,8-11,18-20H,6-7,12-17H2,1-3H3,(H2,30,31,32,33);4-5,8-11,15-16,20H,6-7,12-14,17H2,1-3H3,(H2,28,29,30,31);5-12H,1-4H3,(H2,22,23,24,25).

What are the key properties of 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine?

2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine has a molecular weight of 2040.60 g/mol, XLogP of 22.28, 28 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-methylphenyl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;5-chloro-2-N-(4-dimethylphosphoryl-2-methylphenyl)-4-N-(2-methoxyphenyl)pyrimidine-2,4-diamine;5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine;N-(2-dimethylphosphorylphenyl)-2-[[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]methyl]-7H-cyclopenta[d]pyrimidin-4-amine is sourced from PubChem (CID 157396537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).