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

C76H92Cl3N16O6P3 — CID 159604316

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

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 (PubChem CID 159604316) has the molecular formula C76H92Cl3N16O6P3 and a molecular weight of 1524.96 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.

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
• PubChem CID: 159604316
• Molecular Formula: C76H92Cl3N16O6P3
• Molecular Weight: 1524.96 g/mol
• Exact Mass: 1522.57
• 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
• SMILES: COc1cc(C(C)=O)ccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2C)ncc1Cl.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/C28H36ClN6O2P.C26H32ClN6OP.C22H24ClN4O3P/c1-37-25-18-21(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/h4-5,8-11,18-20H,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: MLWOGJRZMLAZLO-UHFFFAOYSA-N
• XLogP: 16.78
• TPSA: 249.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1524.96
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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?

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 (CID 159604316) 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.

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?

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 is COc1cc(C(C)=O)ccc1Nc1nc(Nc2ccc(P(C)(C)=O)cc2C)ncc1Cl.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?

The InChIKey is MLWOGJRZMLAZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClN6O2P.C26H32ClN6OP.C22H24ClN4O3P/c1-37-25-18-21(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/h4-5,8-11,18-20H,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?

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 has a molecular weight of 1524.96 g/mol, XLogP of 16.78, 21 rotatable bonds, 6 hydrogen bond donors, and 22 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 is sourced from PubChem (CID 159604316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).