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;1-[4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]ethanone;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

C108H132Cl3N21O8P4 — CID 158608097

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;1-[4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]ethanone;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;1-[4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]ethanone;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 158608097) has the molecular formula C108H132Cl3N21O8P4 and a molecular weight of 2082.64 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;1-[4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]ethanone;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;1-[4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]ethanone;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: 158608097
• Molecular Formula: C108H132Cl3N21O8P4
• Molecular Weight: 2082.64 g/mol
• Exact Mass: 2079.86
• 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;1-[4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]ethanone;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(C(C)=O)ccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2C)ncc1Cl.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.Cc1cc(N2CCN3CCCC3C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C32H40N5O2P.C28H36ClN6O2P.C26H32ClN6OP.C22H24ClN4O3P/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;1-13-10-16(31(4,5)29)7-9-18(13)26-22-24-12-17(23)21(27-22)25-19-8-6-15(14(2)28)11-20(19)30-3/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);6-12H,1-5H3,(H2,24,25,26,27)
• InChIKey: HWMHXYNYFYFQOY-UHFFFAOYSA-N
• XLogP: 22.48
• TPSA: 319.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2082.64
LogP ≤ 5	22.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

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;1-[4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]ethanone;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;1-[4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]ethanone;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 158608097) 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;1-[4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]ethanone;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;1-[4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]ethanone;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;1-[4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]ethanone;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(C(C)=O)ccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2C)ncc1Cl.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.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;1-[4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]ethanone;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 HWMHXYNYFYFQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N5O2P.C28H36ClN6O2P.C26H32ClN6OP.C22H24ClN4O3P/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;1-13-10-16(31(4,5)29)7-9-18(13)26-22-24-12-17(23)21(27-22)25-19-8-6-15(14(2)28)11-20(19)30-3/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);6-12H,1-5H3,(H2,24,25,26,27).

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;1-[4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]ethanone;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;1-[4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]ethanone;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 2082.64 g/mol, XLogP of 22.48, 29 rotatable bonds, 7 hydrogen bond donors, and 29 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;1-[4-[[5-chloro-2-(4-dimethylphosphoryl-2-methylanilino)pyrimidin-4-yl]amino]-3-methoxyphenyl]ethanone;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 158608097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).