N-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine

C20H14ClF3N8 — CID 69096206

IUPACN-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C20H14ClF3N8/c1-10(29-18-16-17(26-8-25-16)27-9-28-18)12-7-11-3-2-4-13(21)15(11)30-19(12)32-6-5-14(31-32)20(22,23)24/h2-10H,1H3,(H2,25,26,27,28,29)
InChIKeyLKQQBQAPUKDHQM-UHFFFAOYSA-N
MW458.84 g/mol
LogP4.93
Rot. Bonds4

About N-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine

N-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 69096206) has the molecular formula C20H14ClF3N8 and a molecular weight of 458.84 g/mol. Its IUPAC name is N-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID69096206
Molecular FormulaC20H14ClF3N8
Molecular Weight458.84 g/mol
Exact Mass458.10
IUPAC NameN-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C20H14ClF3N8/c1-10(29-18-16-17(26-8-25-16)27-9-28-18)12-7-11-3-2-4-13(21)15(11)30-19(12)32-6-5-14(31-32)20(22,23)24/h2-10H,1H3,(H2,25,26,27,28,29)
InChIKeyLKQQBQAPUKDHQM-UHFFFAOYSA-N
XLogP4.93
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.84
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of N-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine (CID 69096206) is N-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine is CC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of N-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is LKQQBQAPUKDHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N8/c1-10(29-18-16-17(26-8-25-16)27-9-28-18)12-7-11-3-2-4-13(21)15(11)30-19(12)32-6-5-14(31-32)20(22,23)24/h2-10H,1H3,(H2,25,26,27,28,29).
What are the key properties of N-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 458.84 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 69096206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).