2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

C34H44BrN6O4P — CID 175150453

About 2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine

2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (PubChem CID 175150453) has the molecular formula C34H44BrN6O4P and a molecular weight of 711.64 g/mol. Its IUPAC name is 2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
• PubChem CID: 175150453
• Molecular Formula: C34H44BrN6O4P
• Molecular Weight: 711.64 g/mol
• Exact Mass: 710.23
• IUPAC Name: 2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)C)OCCO4)n2)c(OC)cc1N1CCC(N2C[C@H]3COC[C@H]3C2)CC1
• InChI: InChI=1S/C34H44BrN6O4P/c1-5-21-14-27(30(42-2)15-28(21)40-10-8-24(9-11-40)41-17-22-19-43-20-23(22)18-41)38-34-36-16-25(35)33(39-34)37-26-6-7-29-31(32(26)46(3)4)45-13-12-44-29/h6-7,14-16,22-24H,5,8-13,17-20H2,1-4H3,(H2,36,37,38,39)/t22-,23+
• InChIKey: MIUKLCWJCYTWOX-ZRZAMGCNSA-N
• XLogP: 5.98
• TPSA: 93.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.64
LogP ≤ 5	5.98
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-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine (CID 175150453) is 2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-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-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)C)OCCO4)n2)c(OC)cc1N1CCC(N2C[C@H]3COC[C@H]3C2)CC1.

What is the InChIKey of 2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?

The InChIKey is MIUKLCWJCYTWOX-ZRZAMGCNSA-N. The full InChI is InChI=1S/C34H44BrN6O4P/c1-5-21-14-27(30(42-2)15-28(21)40-10-8-24(9-11-40)41-17-22-19-43-20-23(22)18-41)38-34-36-16-25(35)33(39-34)37-26-6-7-29-31(32(26)46(3)4)45-13-12-44-29/h6-7,14-16,22-24H,5,8-13,17-20H2,1-4H3,(H2,36,37,38,39)/t22-,23+.

What are the key properties of 2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine?

2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine has a molecular weight of 711.64 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-[4-[(3aS,6aR)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl]piperidin-1-yl]-5-ethyl-2-methoxyphenyl]-5-bromo-4-N-(5-dimethylphosphanyl-2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175150453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).