5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine

C30H39ClN7O2P — CID 44516332

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine (PubChem CID 44516332) has the molecular formula C30H39ClN7O2P and a molecular weight of 596.12 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine
• PubChem CID: 44516332
• Molecular Formula: C30H39ClN7O2P
• Molecular Weight: 596.12 g/mol
• Exact Mass: 595.26
• IUPAC Name: 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)c4c3CCO4)CC2)CC1
• InChI: InChI=1S/C30H39ClN7O2P/c1-36-15-17-37(18-16-36)21-10-13-38(14-11-21)26-9-8-25(28-22(26)12-19-40-28)34-30-32-20-23(31)29(35-30)33-24-6-4-5-7-27(24)41(2,3)39/h4-9,20-21H,10-19H2,1-3H3,(H2,32,33,34,35)
• InChIKey: NIXZJHMOCPNQOE-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.12
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine (CID 44516332) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine is CN1CCN(C2CCN(c3ccc(Nc4ncc(Cl)c(Nc5ccccc5P(C)(C)=O)n4)c4c3CCO4)CC2)CC1.

What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine?

The InChIKey is NIXZJHMOCPNQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN7O2P/c1-36-15-17-37(18-16-36)21-10-13-38(14-11-21)26-9-8-25(28-22(26)12-19-40-28)34-30-32-20-23(31)29(35-30)33-24-6-4-5-7-27(24)41(2,3)39/h4-9,20-21H,10-19H2,1-3H3,(H2,32,33,34,35).

What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine?

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine has a molecular weight of 596.12 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2,3-dihydro-1-benzofuran-7-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 44516332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).