N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine

C25H19N9 — CID 54587176

IUPACN-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine
SMILESCc1ccc(-c2ncn(-c3ccc(Nc4ncc5ccc(-c6cn[nH]c6)cc5n4)cc3)n2)cn1
InChIInChI=1S/C25H19N9/c1-16-2-3-19(12-26-16)24-28-15-34(33-24)22-8-6-21(7-9-22)31-25-27-11-18-5-4-17(10-23(18)32-25)20-13-29-30-14-20/h2-15H,1H3,(H,29,30)(H,27,31,32)
InChIKeyBMZLRKZLCCIVNX-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.71
Rot. Bonds5

About N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine

N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine (PubChem CID 54587176) has the molecular formula C25H19N9 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine
PubChem CID54587176
Molecular FormulaC25H19N9
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC NameN-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine
SMILESCc1ccc(-c2ncn(-c3ccc(Nc4ncc5ccc(-c6cn[nH]c6)cc5n4)cc3)n2)cn1
InChIInChI=1S/C25H19N9/c1-16-2-3-19(12-26-16)24-28-15-34(33-24)22-8-6-21(7-9-22)31-25-27-11-18-5-4-17(10-23(18)32-25)20-13-29-30-14-20/h2-15H,1H3,(H,29,30)(H,27,31,32)
InChIKeyBMZLRKZLCCIVNX-UHFFFAOYSA-N
XLogP4.71
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine?
The IUPAC name of N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine (CID 54587176) is N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine.
What is the SMILES notation for N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine?
The canonical SMILES for N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine is Cc1ccc(-c2ncn(-c3ccc(Nc4ncc5ccc(-c6cn[nH]c6)cc5n4)cc3)n2)cn1.
What is the InChIKey of N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine?
The InChIKey is BMZLRKZLCCIVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N9/c1-16-2-3-19(12-26-16)24-28-15-34(33-24)22-8-6-21(7-9-22)31-25-27-11-18-5-4-17(10-23(18)32-25)20-13-29-30-14-20/h2-15H,1H3,(H,29,30)(H,27,31,32).
What are the key properties of N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine?
N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine has a molecular weight of 445.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]-7-(1H-pyrazol-4-yl)quinazolin-2-amine is sourced from PubChem (CID 54587176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).