8-chloro-N-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

C24H18ClFN6 — CID 156556910

IUPAC8-chloro-N-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C3CC3)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C24H18ClFN6/c1-31(17-4-2-3-15(9-17)16-7-8-21(27-12-16)14-5-6-14)23-18-10-20(26)19(25)11-22(18)32-13-28-30-24(32)29-23/h2-4,7-14H,5-6H2,1H3
InChIKeyBJSTWPHCFSHTQM-UHFFFAOYSA-N
MW444.90 g/mol
LogP5.78
Rot. Bonds4

About 8-chloro-N-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine

8-chloro-N-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156556910) has the molecular formula C24H18ClFN6 and a molecular weight of 444.90 g/mol. Its IUPAC name is 8-chloro-N-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound Name8-chloro-N-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156556910
Molecular FormulaC24H18ClFN6
Molecular Weight444.90 g/mol
Exact Mass444.13
IUPAC Name8-chloro-N-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2ccc(C3CC3)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C24H18ClFN6/c1-31(17-4-2-3-15(9-17)16-7-8-21(27-12-16)14-5-6-14)23-18-10-20(26)19(25)11-22(18)32-13-28-30-24(32)29-23/h2-4,7-14H,5-6H2,1H3
InChIKeyBJSTWPHCFSHTQM-UHFFFAOYSA-N
XLogP5.78
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of 8-chloro-N-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156556910) is 8-chloro-N-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for 8-chloro-N-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for 8-chloro-N-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2ccc(C3CC3)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12.
What is the InChIKey of 8-chloro-N-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is BJSTWPHCFSHTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6/c1-31(17-4-2-3-15(9-17)16-7-8-21(27-12-16)14-5-6-14)23-18-10-20(26)19(25)11-22(18)32-13-28-30-24(32)29-23/h2-4,7-14H,5-6H2,1H3.
What are the key properties of 8-chloro-N-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
8-chloro-N-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 444.90 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156556910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).