6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5-(1-methylpiperidin-4-yl)oxypyrido[3,4-d]pyrimidine-4,6-diamine;trimethylphosphane

C32H41N8O2P — CID 171094623

About 6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5-(1-methylpiperidin-4-yl)oxypyrido[3,4-d]pyrimidine-4,6-diamine;trimethylphosphane

6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5-(1-methylpiperidin-4-yl)oxypyrido[3,4-d]pyrimidine-4,6-diamine;trimethylphosphane (PubChem CID 171094623) has the molecular formula C32H41N8O2P and a molecular weight of 600.71 g/mol. Its IUPAC name is 6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5-(1-methylpiperidin-4-yl)oxypyrido[3,4-d]pyrimidine-4,6-diamine;trimethylphosphane.

Molecular Properties

• Compound Name: 6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5-(1-methylpiperidin-4-yl)oxypyrido[3,4-d]pyrimidine-4,6-diamine;trimethylphosphane
• PubChem CID: 171094623
• Molecular Formula: C32H41N8O2P
• Molecular Weight: 600.71 g/mol
• Exact Mass: 600.31
• IUPAC Name: 6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5-(1-methylpiperidin-4-yl)oxypyrido[3,4-d]pyrimidine-4,6-diamine;trimethylphosphane
• SMILES: CNc1ncc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c2c1OC1CCN(C)CC1.CP(C)C
• InChI: InChI=1S/C29H32N8O2.C3H9P/c1-18-13-19(5-8-25(18)38-21-6-7-24-22(14-21)34-17-37(24)4)35-28-26-23(32-16-33-28)15-31-29(30-2)27(26)39-20-9-11-36(3)12-10-20;1-4(2)3/h5-8,13-17,20H,9-12H2,1-4H3,(H,30,31)(H,32,33,35);1-3H3
• InChIKey: KHJUGIXDUCUJGT-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 102.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.71
LogP ≤ 5	6.63
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 6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5-(1-methylpiperidin-4-yl)oxypyrido[3,4-d]pyrimidine-4,6-diamine;trimethylphosphane?

The IUPAC name of 6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5-(1-methylpiperidin-4-yl)oxypyrido[3,4-d]pyrimidine-4,6-diamine;trimethylphosphane (CID 171094623) is 6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5-(1-methylpiperidin-4-yl)oxypyrido[3,4-d]pyrimidine-4,6-diamine;trimethylphosphane.

What is the SMILES notation for 6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5-(1-methylpiperidin-4-yl)oxypyrido[3,4-d]pyrimidine-4,6-diamine;trimethylphosphane?

The canonical SMILES for 6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5-(1-methylpiperidin-4-yl)oxypyrido[3,4-d]pyrimidine-4,6-diamine;trimethylphosphane is CNc1ncc2ncnc(Nc3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c2c1OC1CCN(C)CC1.CP(C)C.

What is the InChIKey of 6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5-(1-methylpiperidin-4-yl)oxypyrido[3,4-d]pyrimidine-4,6-diamine;trimethylphosphane?

The InChIKey is KHJUGIXDUCUJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2.C3H9P/c1-18-13-19(5-8-25(18)38-21-6-7-24-22(14-21)34-17-37(24)4)35-28-26-23(32-16-33-28)15-31-29(30-2)27(26)39-20-9-11-36(3)12-10-20;1-4(2)3/h5-8,13-17,20H,9-12H2,1-4H3,(H,30,31)(H,32,33,35);1-3H3.

What are the key properties of 6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5-(1-methylpiperidin-4-yl)oxypyrido[3,4-d]pyrimidine-4,6-diamine;trimethylphosphane?

6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5-(1-methylpiperidin-4-yl)oxypyrido[3,4-d]pyrimidine-4,6-diamine;trimethylphosphane has a molecular weight of 600.71 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-methyl-4-N-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]-5-(1-methylpiperidin-4-yl)oxypyrido[3,4-d]pyrimidine-4,6-diamine;trimethylphosphane is sourced from PubChem (CID 171094623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).