8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine

C27H35N7O2 — CID 90000719

About 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine

8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 90000719) has the molecular formula C27H35N7O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

• Compound Name: 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
• PubChem CID: 90000719
• Molecular Formula: C27H35N7O2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.29
• IUPAC Name: 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
• SMILES: COCCn1c(-c2ccc(Nc3ncc4cc(C)nc(NCC(C)(C)C)c4n3)c(OC)c2)cnc1C
• InChI: InChI=1S/C27H35N7O2/c1-17-12-20-14-29-26(33-24(20)25(31-17)30-16-27(3,4)5)32-21-9-8-19(13-23(21)36-7)22-15-28-18(2)34(22)10-11-35-6/h8-9,12-15H,10-11,16H2,1-7H3,(H,30,31)(H,29,32,33)
• InChIKey: DKVKGQWPHBIGNX-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 99.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine?

The IUPAC name of 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine (CID 90000719) is 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine.

What is the SMILES notation for 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine?

The canonical SMILES for 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine is COCCn1c(-c2ccc(Nc3ncc4cc(C)nc(NCC(C)(C)C)c4n3)c(OC)c2)cnc1C.

What is the InChIKey of 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine?

The InChIKey is DKVKGQWPHBIGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2/c1-17-12-20-14-29-26(33-24(20)25(31-17)30-16-27(3,4)5)32-21-9-8-19(13-23(21)36-7)22-15-28-18(2)34(22)10-11-35-6/h8-9,12-15H,10-11,16H2,1-7H3,(H,30,31)(H,29,32,33).

What are the key properties of 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine?

8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 489.62 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-(2,2-dimethylpropyl)-2-N-[2-methoxy-4-[3-(2-methoxyethyl)-2-methylimidazol-4-yl]phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 90000719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).