6-N-cyclohexyl-4-N-[3-ethynyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

C28H26N8O — CID 158206754

About 6-N-cyclohexyl-4-N-[3-ethynyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine

6-N-cyclohexyl-4-N-[3-ethynyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 158206754) has the molecular formula C28H26N8O and a molecular weight of 490.57 g/mol. Its IUPAC name is 6-N-cyclohexyl-4-N-[3-ethynyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-cyclohexyl-4-N-[3-ethynyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
• PubChem CID: 158206754
• Molecular Formula: C28H26N8O
• Molecular Weight: 490.57 g/mol
• Exact Mass: 490.22
• IUPAC Name: 6-N-cyclohexyl-4-N-[3-ethynyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
• SMILES: C#Cc1cc(Nc2ncnc3cnc(NC4CCCCC4)nc23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C28H26N8O/c1-3-18-13-20(9-12-25(18)37-21-10-11-24-22(14-21)32-17-36(24)2)33-27-26-23(30-16-31-27)15-29-28(35-26)34-19-7-5-4-6-8-19/h1,9-17,19H,4-8H2,2H3,(H,29,34,35)(H,30,31,33)
• InChIKey: GBOXWIBKAOTGLP-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 102.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.57
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohexyl-4-N-[3-ethynyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 6-N-cyclohexyl-4-N-[3-ethynyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine (CID 158206754) is 6-N-cyclohexyl-4-N-[3-ethynyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 6-N-cyclohexyl-4-N-[3-ethynyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 6-N-cyclohexyl-4-N-[3-ethynyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is C#Cc1cc(Nc2ncnc3cnc(NC4CCCCC4)nc23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of 6-N-cyclohexyl-4-N-[3-ethynyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

The InChIKey is GBOXWIBKAOTGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O/c1-3-18-13-20(9-12-25(18)37-21-10-11-24-22(14-21)32-17-36(24)2)33-27-26-23(30-16-31-27)15-29-28(35-26)34-19-7-5-4-6-8-19/h1,9-17,19H,4-8H2,2H3,(H,29,34,35)(H,30,31,33).

What are the key properties of 6-N-cyclohexyl-4-N-[3-ethynyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine?

6-N-cyclohexyl-4-N-[3-ethynyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 490.57 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-cyclohexyl-4-N-[3-ethynyl-4-(1-methylbenzimidazol-5-yl)oxyphenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 158206754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).