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8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

C27H20N8 — CID 117078513

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
SMILESCc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc23)cn1
InChIInChI=1S/C27H20N8/c1-18-8-9-19(15-29-18)23-6-4-5-20-16-30-27(33-25(20)23)32-21-10-12-22(13-11-21)35-17-31-26(34-35)24-7-2-3-14-28-24/h2-17H,1H3,(H,30,32,33)
InChIKeyUPOVCNWJJIXNTQ-UHFFFAOYSA-N
MW456.51 g/mol
LogP5.39
Rot. Bonds5

About 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (PubChem CID 117078513) has the molecular formula C27H20N8 and a molecular weight of 456.51 g/mol. Its IUPAC name is 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
PubChem CID117078513
Molecular FormulaC27H20N8
Molecular Weight456.51 g/mol
Exact Mass456.18
IUPAC Name8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
SMILESCc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc23)cn1
InChIInChI=1S/C27H20N8/c1-18-8-9-19(15-29-18)23-6-4-5-20-16-30-27(33-25(20)23)32-21-10-12-22(13-11-21)35-17-31-26(34-35)24-7-2-3-14-28-24/h2-17H,1H3,(H,30,32,33)
InChIKeyUPOVCNWJJIXNTQ-UHFFFAOYSA-N
XLogP5.39
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The IUPAC name of 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (CID 117078513) is 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is Cc1ccc(-c2cccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc23)cn1.
What is the InChIKey of 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The InChIKey is UPOVCNWJJIXNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N8/c1-18-8-9-19(15-29-18)23-6-4-5-20-16-30-27(33-25(20)23)32-21-10-12-22(13-11-21)35-17-31-26(34-35)24-7-2-3-14-28-24/h2-17H,1H3,(H,30,32,33).
What are the key properties of 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine has a molecular weight of 456.51 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-methyl-3-pyridinyl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 117078513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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