2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine

C33H27ClF3N9 — CID 156536443

IUPAC2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine
SMILESCCN(c1ccccc1)c1nc(Cl)nc2cc(F)c(F)cc12.CCN(c1ccccc1)c1nc2nncn2c2cc(N)c(F)cc12
InChIInChI=1S/C17H15FN6.C16H12ClF2N3/c1-2-23(11-6-4-3-5-7-11)16-12-8-13(18)14(19)9-15(12)24-10-20-22-17(24)21-16;1-2-22(10-6-4-3-5-7-10)15-11-8-12(18)13(19)9-14(11)20-16(17)21-15/h3-10H,2,19H2,1H3;3-9H,2H2,1H3
InChIKeyRSLKYCPMPDITJH-UHFFFAOYSA-N
MW642.09 g/mol
LogP7.88
Rot. Bonds6

About 2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine

2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine (PubChem CID 156536443) has the molecular formula C33H27ClF3N9 and a molecular weight of 642.09 g/mol. Its IUPAC name is 2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine.

Molecular Properties

Compound Name2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine
PubChem CID156536443
Molecular FormulaC33H27ClF3N9
Molecular Weight642.09 g/mol
Exact Mass641.20
IUPAC Name2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine
SMILESCCN(c1ccccc1)c1nc(Cl)nc2cc(F)c(F)cc12.CCN(c1ccccc1)c1nc2nncn2c2cc(N)c(F)cc12
InChIInChI=1S/C17H15FN6.C16H12ClF2N3/c1-2-23(11-6-4-3-5-7-11)16-12-8-13(18)14(19)9-15(12)24-10-20-22-17(24)21-16;1-2-22(10-6-4-3-5-7-10)15-11-8-12(18)13(19)9-14(11)20-16(17)21-15/h3-10H,2,19H2,1H3;3-9H,2H2,1H3
InChIKeyRSLKYCPMPDITJH-UHFFFAOYSA-N
XLogP7.88
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.09
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
The IUPAC name of 2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine (CID 156536443) is 2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine.
What is the SMILES notation for 2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
The canonical SMILES for 2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine is CCN(c1ccccc1)c1nc(Cl)nc2cc(F)c(F)cc12.CCN(c1ccccc1)c1nc2nncn2c2cc(N)c(F)cc12.
What is the InChIKey of 2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
The InChIKey is RSLKYCPMPDITJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6.C16H12ClF2N3/c1-2-23(11-6-4-3-5-7-11)16-12-8-13(18)14(19)9-15(12)24-10-20-22-17(24)21-16;1-2-22(10-6-4-3-5-7-10)15-11-8-12(18)13(19)9-14(11)20-16(17)21-15/h3-10H,2,19H2,1H3;3-9H,2H2,1H3.
What are the key properties of 2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine?
2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine has a molecular weight of 642.09 g/mol, XLogP of 7.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-6,7-difluoro-N-phenylquinazolin-4-amine;5-N-ethyl-7-fluoro-5-N-phenyl-[1,2,4]triazolo[4,3-a]quinazoline-5,8-diamine is sourced from PubChem (CID 156536443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).