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

C20H14ClFN8 — CID 156536769

IUPACN-[3-(2-aminopyrimidin-5-yl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2cnc(N)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C20H14ClFN8/c1-29(13-4-2-3-11(5-13)12-8-24-19(23)25-9-12)18-14-6-16(22)15(21)7-17(14)30-10-26-28-20(30)27-18/h2-10H,1H3,(H2,23,24,25)
InChIKeyRMFWFDQBSAEXJE-UHFFFAOYSA-N
MW420.84 g/mol
LogP3.88
Rot. Bonds3

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

N-[3-(2-aminopyrimidin-5-yl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (PubChem CID 156536769) has the molecular formula C20H14ClFN8 and a molecular weight of 420.84 g/mol. Its IUPAC name is N-[3-(2-aminopyrimidin-5-yl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.

Molecular Properties

Compound NameN-[3-(2-aminopyrimidin-5-yl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
PubChem CID156536769
Molecular FormulaC20H14ClFN8
Molecular Weight420.84 g/mol
Exact Mass420.10
IUPAC NameN-[3-(2-aminopyrimidin-5-yl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
SMILESCN(c1cccc(-c2cnc(N)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12
InChIInChI=1S/C20H14ClFN8/c1-29(13-4-2-3-11(5-13)12-8-24-19(23)25-9-12)18-14-6-16(22)15(21)7-17(14)30-10-26-28-20(30)27-18/h2-10H,1H3,(H2,23,24,25)
InChIKeyRMFWFDQBSAEXJE-UHFFFAOYSA-N
XLogP3.88
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.84
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[3-(2-aminopyrimidin-5-yl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The IUPAC name of N-[3-(2-aminopyrimidin-5-yl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine (CID 156536769) is N-[3-(2-aminopyrimidin-5-yl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine.
What is the SMILES notation for N-[3-(2-aminopyrimidin-5-yl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The canonical SMILES for N-[3-(2-aminopyrimidin-5-yl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is CN(c1cccc(-c2cnc(N)nc2)c1)c1nc2nncn2c2cc(Cl)c(F)cc12.
What is the InChIKey of N-[3-(2-aminopyrimidin-5-yl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
The InChIKey is RMFWFDQBSAEXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN8/c1-29(13-4-2-3-11(5-13)12-8-24-19(23)25-9-12)18-14-6-16(22)15(21)7-17(14)30-10-26-28-20(30)27-18/h2-10H,1H3,(H2,23,24,25).
What are the key properties of N-[3-(2-aminopyrimidin-5-yl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine?
N-[3-(2-aminopyrimidin-5-yl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine has a molecular weight of 420.84 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminopyrimidin-5-yl)phenyl]-8-chloro-7-fluoro-N-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-amine is sourced from PubChem (CID 156536769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).