7-(1-methylpyrazol-4-yl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

C25H19N9 — CID 54587177

IUPAC7-(1-methylpyrazol-4-yl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
SMILESCn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc3c2)cn1
InChIInChI=1S/C25H19N9/c1-33-15-19(14-29-33)17-5-6-18-13-27-25(31-23(18)12-17)30-20-7-9-21(10-8-20)34-16-28-24(32-34)22-4-2-3-11-26-22/h2-16H,1H3,(H,27,30,31)
InChIKeyXQHYPIHJXWTXPZ-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.42
Rot. Bonds5

About 7-(1-methylpyrazol-4-yl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

7-(1-methylpyrazol-4-yl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (PubChem CID 54587177) has the molecular formula C25H19N9 and a molecular weight of 445.49 g/mol. Its IUPAC name is 7-(1-methylpyrazol-4-yl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name7-(1-methylpyrazol-4-yl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
PubChem CID54587177
Molecular FormulaC25H19N9
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC Name7-(1-methylpyrazol-4-yl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
SMILESCn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc3c2)cn1
InChIInChI=1S/C25H19N9/c1-33-15-19(14-29-33)17-5-6-18-13-27-25(31-23(18)12-17)30-20-7-9-21(10-8-20)34-16-28-24(32-34)22-4-2-3-11-26-22/h2-16H,1H3,(H,27,30,31)
InChIKeyXQHYPIHJXWTXPZ-UHFFFAOYSA-N
XLogP4.42
TPSA99.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpyrazol-4-yl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The IUPAC name of 7-(1-methylpyrazol-4-yl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (CID 54587177) is 7-(1-methylpyrazol-4-yl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 7-(1-methylpyrazol-4-yl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for 7-(1-methylpyrazol-4-yl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(-c6ccccn6)n5)cc4)nc3c2)cn1.
What is the InChIKey of 7-(1-methylpyrazol-4-yl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The InChIKey is XQHYPIHJXWTXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N9/c1-33-15-19(14-29-33)17-5-6-18-13-27-25(31-23(18)12-17)30-20-7-9-21(10-8-20)34-16-28-24(32-34)22-4-2-3-11-26-22/h2-16H,1H3,(H,27,30,31).
What are the key properties of 7-(1-methylpyrazol-4-yl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
7-(1-methylpyrazol-4-yl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine has a molecular weight of 445.49 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpyrazol-4-yl)-N-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 54587177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).