[4-[[5-amino-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]-(4-cyclopentylpiperazin-1-yl)methanone

C28H33N9O3 — CID 69270345

About [4-[[5-amino-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]-(4-cyclopentylpiperazin-1-yl)methanone

[4-[[5-amino-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]-(4-cyclopentylpiperazin-1-yl)methanone (PubChem CID 69270345) has the molecular formula C28H33N9O3 and a molecular weight of 543.63 g/mol. Its IUPAC name is [4-[[5-amino-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]-(4-cyclopentylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[[5-amino-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
• PubChem CID: 69270345
• Molecular Formula: C28H33N9O3
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.27
• IUPAC Name: [4-[[5-amino-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]-(4-cyclopentylpiperazin-1-yl)methanone
• SMILES: COc1cc2ncnc(-n3nc(Nc4ccc(C(=O)N5CCN(C6CCCC6)CC5)cc4)nc3N)c2cc1OC
• InChI: InChI=1S/C28H33N9O3/c1-39-23-15-21-22(16-24(23)40-2)30-17-31-25(21)37-27(29)33-28(34-37)32-19-9-7-18(8-10-19)26(38)36-13-11-35(12-14-36)20-5-3-4-6-20/h7-10,15-17,20H,3-6,11-14H2,1-2H3,(H3,29,32,33,34)
• InChIKey: BAPLJQBNJTVRCH-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 136.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[[5-amino-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]-(4-cyclopentylpiperazin-1-yl)methanone?

The IUPAC name of [4-[[5-amino-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]-(4-cyclopentylpiperazin-1-yl)methanone (CID 69270345) is [4-[[5-amino-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]-(4-cyclopentylpiperazin-1-yl)methanone.

What is the SMILES notation for [4-[[5-amino-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]-(4-cyclopentylpiperazin-1-yl)methanone?

The canonical SMILES for [4-[[5-amino-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]-(4-cyclopentylpiperazin-1-yl)methanone is COc1cc2ncnc(-n3nc(Nc4ccc(C(=O)N5CCN(C6CCCC6)CC5)cc4)nc3N)c2cc1OC.

What is the InChIKey of [4-[[5-amino-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]-(4-cyclopentylpiperazin-1-yl)methanone?

The InChIKey is BAPLJQBNJTVRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O3/c1-39-23-15-21-22(16-24(23)40-2)30-17-31-25(21)37-27(29)33-28(34-37)32-19-9-7-18(8-10-19)26(38)36-13-11-35(12-14-36)20-5-3-4-6-20/h7-10,15-17,20H,3-6,11-14H2,1-2H3,(H3,29,32,33,34).

What are the key properties of [4-[[5-amino-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]-(4-cyclopentylpiperazin-1-yl)methanone?

[4-[[5-amino-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]-(4-cyclopentylpiperazin-1-yl)methanone has a molecular weight of 543.63 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-amino-1-(6,7-dimethoxyquinazolin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]-(4-cyclopentylpiperazin-1-yl)methanone is sourced from PubChem (CID 69270345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).