2-N-[4-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-chloro-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

C34H45ClN7O3P — CID 175150456

About 2-N-[4-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-chloro-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

2-N-[4-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-chloro-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (PubChem CID 175150456) has the molecular formula C34H45ClN7O3P and a molecular weight of 666.21 g/mol. Its IUPAC name is 2-N-[4-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-chloro-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-chloro-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
• PubChem CID: 175150456
• Molecular Formula: C34H45ClN7O3P
• Molecular Weight: 666.21 g/mol
• Exact Mass: 665.30
• IUPAC Name: 2-N-[4-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-chloro-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
• SMILES: COc1cc(N2CCC(N3C[C@H]4CN(C)C[C@H]4C3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccc3c(c2P(C)C)OCCO3)n1
• InChI: InChI=1S/C34H45ClN7O3P/c1-21-14-27(30(43-3)15-28(21)41-10-8-24(9-11-41)42-19-22-17-40(2)18-23(22)20-42)38-34-36-16-25(35)33(39-34)37-26-6-7-29-31(32(26)46(4)5)45-13-12-44-29/h6-7,14-16,22-24H,8-13,17-20H2,1-5H3,(H2,36,37,38,39)/t22-,23+
• InChIKey: OJOTXTNDRWRPDR-ZRZAMGCNSA-N
• XLogP: 5.53
• TPSA: 87.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.21
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-chloro-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-chloro-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (CID 175150456) is 2-N-[4-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-chloro-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[4-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-chloro-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-chloro-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is COc1cc(N2CCC(N3C[C@H]4CN(C)C[C@H]4C3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccc3c(c2P(C)C)OCCO3)n1.

What is the InChIKey of 2-N-[4-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-chloro-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?

The InChIKey is OJOTXTNDRWRPDR-ZRZAMGCNSA-N. The full InChI is InChI=1S/C34H45ClN7O3P/c1-21-14-27(30(43-3)15-28(21)41-10-8-24(9-11-41)42-19-22-17-40(2)18-23(22)20-42)38-34-36-16-25(35)33(39-34)37-26-6-7-29-31(32(26)46(4)5)45-13-12-44-29/h6-7,14-16,22-24H,8-13,17-20H2,1-5H3,(H2,36,37,38,39)/t22-,23+.

What are the key properties of 2-N-[4-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-chloro-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?

2-N-[4-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-chloro-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 666.21 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[4-[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]piperidin-1-yl]-2-methoxy-5-methylphenyl]-5-chloro-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175150456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).