1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine

C27H34N10O2 — CID 42602114

About 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine

1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine (PubChem CID 42602114) has the molecular formula C27H34N10O2 and a molecular weight of 530.64 g/mol. Its IUPAC name is 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine
• PubChem CID: 42602114
• Molecular Formula: C27H34N10O2
• Molecular Weight: 530.64 g/mol
• Exact Mass: 530.29
• IUPAC Name: 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine
• SMILES: COc1cc2ncnc(-n3nc(Nc4cnc(N5CCC(N6CCCC6)CC5)c(C)c4)nc3N)c2cc1OC
• InChI: InChI=1S/C27H34N10O2/c1-17-12-18(15-29-24(17)36-10-6-19(7-11-36)35-8-4-5-9-35)32-27-33-26(28)37(34-27)25-20-13-22(38-2)23(39-3)14-21(20)30-16-31-25/h12-16,19H,4-11H2,1-3H3,(H3,28,32,33,34)
• InChIKey: BMTHCVKOIUTUAN-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 132.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine?

The IUPAC name of 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine (CID 42602114) is 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine is COc1cc2ncnc(-n3nc(Nc4cnc(N5CCC(N6CCCC6)CC5)c(C)c4)nc3N)c2cc1OC.

What is the InChIKey of 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine?

The InChIKey is BMTHCVKOIUTUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N10O2/c1-17-12-18(15-29-24(17)36-10-6-19(7-11-36)35-8-4-5-9-35)32-27-33-26(28)37(34-27)25-20-13-22(38-2)23(39-3)14-21(20)30-16-31-25/h12-16,19H,4-11H2,1-3H3,(H3,28,32,33,34).

What are the key properties of 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine?

1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 530.64 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dimethoxyquinazolin-4-yl)-3-N-[5-methyl-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 42602114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).