6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one

C30H27N9O2 — CID 146868339

About 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one

6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one (PubChem CID 146868339) has the molecular formula C30H27N9O2 and a molecular weight of 545.61 g/mol. Its IUPAC name is 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one
• PubChem CID: 146868339
• Molecular Formula: C30H27N9O2
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.23
• IUPAC Name: 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one
• SMILES: COc1ccc(-c2cc3ncn(-c4cccc(-c5nncn5C(C)C)n4)c(=O)c3cc2-n2cnc(C3CC3)c2)cn1
• InChI: InChI=1S/C30H27N9O2/c1-18(2)38-17-34-36-29(38)23-5-4-6-27(35-23)39-16-33-24-11-21(20-9-10-28(41-3)31-13-20)26(12-22(24)30(39)40)37-14-25(32-15-37)19-7-8-19/h4-6,9-19H,7-8H2,1-3H3
• InChIKey: SMUAHDDTCLBNAQ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 118.43 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one?

The IUPAC name of 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one (CID 146868339) is 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one.

What is the SMILES notation for 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one?

The canonical SMILES for 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one is COc1ccc(-c2cc3ncn(-c4cccc(-c5nncn5C(C)C)n4)c(=O)c3cc2-n2cnc(C3CC3)c2)cn1.

What is the InChIKey of 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one?

The InChIKey is SMUAHDDTCLBNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N9O2/c1-18(2)38-17-34-36-29(38)23-5-4-6-27(35-23)39-16-33-24-11-21(20-9-10-28(41-3)31-13-20)26(12-22(24)30(39)40)37-14-25(32-15-37)19-7-8-19/h4-6,9-19H,7-8H2,1-3H3.

What are the key properties of 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one?

6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one has a molecular weight of 545.61 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclopropylimidazol-1-yl)-7-(6-methoxy-3-pyridinyl)-3-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinazolin-4-one is sourced from PubChem (CID 146868339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).