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

C22H16BrN7 — CID 117078721

IUPAC7-bromo-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine
SMILESCc1ccc(-c2ncn(-c3ccc(Nc4ncc5ccc(Br)cc5n4)cc3)n2)cn1
InChIInChI=1S/C22H16BrN7/c1-14-2-3-16(12-24-14)21-26-13-30(29-21)19-8-6-18(7-9-19)27-22-25-11-15-4-5-17(23)10-20(15)28-22/h2-13H,1H3,(H,25,27,28)
InChIKeyUJJKDAYLYBMVCT-UHFFFAOYSA-N
MW458.32 g/mol
LogP5.09
Rot. Bonds4

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

7-bromo-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine (PubChem CID 117078721) has the molecular formula C22H16BrN7 and a molecular weight of 458.32 g/mol. Its IUPAC name is 7-bromo-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name7-bromo-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine
PubChem CID117078721
Molecular FormulaC22H16BrN7
Molecular Weight458.32 g/mol
Exact Mass457.07
IUPAC Name7-bromo-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine
SMILESCc1ccc(-c2ncn(-c3ccc(Nc4ncc5ccc(Br)cc5n4)cc3)n2)cn1
InChIInChI=1S/C22H16BrN7/c1-14-2-3-16(12-24-14)21-26-13-30(29-21)19-8-6-18(7-9-19)27-22-25-11-15-4-5-17(23)10-20(15)28-22/h2-13H,1H3,(H,25,27,28)
InChIKeyUJJKDAYLYBMVCT-UHFFFAOYSA-N
XLogP5.09
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.32
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine?
The IUPAC name of 7-bromo-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine (CID 117078721) is 7-bromo-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine.
What is the SMILES notation for 7-bromo-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine?
The canonical SMILES for 7-bromo-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine is Cc1ccc(-c2ncn(-c3ccc(Nc4ncc5ccc(Br)cc5n4)cc3)n2)cn1.
What is the InChIKey of 7-bromo-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine?
The InChIKey is UJJKDAYLYBMVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN7/c1-14-2-3-16(12-24-14)21-26-13-30(29-21)19-8-6-18(7-9-19)27-22-25-11-15-4-5-17(23)10-20(15)28-22/h2-13H,1H3,(H,25,27,28).
What are the key properties of 7-bromo-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine?
7-bromo-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine has a molecular weight of 458.32 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]quinazolin-2-amine is sourced from PubChem (CID 117078721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).