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

C20H14ClF3N8 — CID 140537075

IUPAC2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](c1nc(N)c2[nH]cnc2n1)c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C20H14ClF3N8/c1-9(17-29-16(25)15-18(30-17)27-8-26-15)11-7-10-3-2-4-12(21)14(10)28-19(11)32-6-5-13(31-32)20(22,23)24/h2-9H,1H3,(H3,25,26,27,29,30)/t9-/m0/s1
InChIKeyVNPPMUVKGVHHLQ-VIFPVBQESA-N
MW458.84 g/mol
LogP4.49
Rot. Bonds3

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

2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 140537075) has the molecular formula C20H14ClF3N8 and a molecular weight of 458.84 g/mol. Its IUPAC name is 2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound Name2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID140537075
Molecular FormulaC20H14ClF3N8
Molecular Weight458.84 g/mol
Exact Mass458.10
IUPAC Name2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](c1nc(N)c2[nH]cnc2n1)c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C20H14ClF3N8/c1-9(17-29-16(25)15-18(30-17)27-8-26-15)11-7-10-3-2-4-12(21)14(10)28-19(11)32-6-5-13(31-32)20(22,23)24/h2-9H,1H3,(H3,25,26,27,29,30)/t9-/m0/s1
InChIKeyVNPPMUVKGVHHLQ-VIFPVBQESA-N
XLogP4.49
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.84
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1S)-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

Related Compounds

6-chloro-7-(4-(4-chlorobenzyl)piperazin-1-yl)-2-(1,3-dimethyl-1H-pyrazol-4-yl)-3H-imidazo(4,5-b)pyridine
CID 71454279
N-{1-[5-Chloro-8-(3-fluorophenyl)cinnolin-7-yl]ethyl}-9H-purin-6-amine
CID 53235521
N-{(1s)-1-[8-Chloro-2-(3-Fluorophenyl)quinolin-3-Yl]ethyl}-9h-Purin-6-Amine
CID 57707893
7-(1-Benzyl-1h-Pyrazol-4-Yl)-2-(Pyridin-4-Yl)-5h-Pyrrolo[2,3-B]pyrazine
CID 73777037
6-[6-(1H-pyrazol-4-yl)-[1,2,3]triazolo[4,5-b]pyrazin-1-ylmethyl]-quinoline
CID 24851953
6-[Difluoro-[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methyl]quinoline
CID 57338725
N-ethyl-6-fluoro-3-[2-(piperidin-4-ylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146596286
3-(2-aminopyrimidin-5-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146596836
N-ethyl-6-fluoro-3-pyrimidin-5-yl-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146597322
N-ethyl-6-fluoro-3-[2-(methylamino)pyrimidin-5-yl]-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146597414
3-(5-aminopyridin-3-yl)-N-ethyl-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646535
N-ethyl-6-fluoro-3-(2-methylpyrimidin-5-yl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-8-amine
CID 146646638

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of 2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine (CID 140537075) is 2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for 2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for 2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine is C[C@H](c1nc(N)c2[nH]cnc2n1)c1cc2cccc(Cl)c2nc1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of 2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is VNPPMUVKGVHHLQ-VIFPVBQESA-N. The full InChI is InChI=1S/C20H14ClF3N8/c1-9(17-29-16(25)15-18(30-17)27-8-26-15)11-7-10-3-2-4-12(21)14(10)28-19(11)32-6-5-13(31-32)20(22,23)24/h2-9H,1H3,(H3,25,26,27,29,30)/t9-/m0/s1.
What are the key properties of 2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine?
2-[(1S)-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 4.49, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[8-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]quinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 140537075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).