8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine

C54H48F4N12O3 — CID 161025288

IUPAC8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine
SMILESCNc1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1F.COc1ccc(-c2ccc(C(N)=O)nc2)cc1OC1CCCC1.Cc1cnc2c(-c3cccc4n[nH]nc34)cc(Cc3ccncc3)cc2c1
InChIInChI=1S/C22H17N5.C18H20N2O3.C14H11F4N5/c1-14-9-17-11-16(10-15-5-7-23-8-6-15)12-19(21(17)24-13-14)18-3-2-4-20-22(18)26-27-25-20;1-22-16-9-7-12(10-17(16)23-14-4-2-3-5-14)13-6-8-15(18(19)21)20-11-13;1-19-11-10-12(22-13(21-11)14(16,17)18)23(7-20-10)6-8-4-2-3-5-9(8)15/h2-9,11-13H,10H2,1H3,(H,25,26,27);6-11,14H,2-5H2,1H3,(H2,19,21);2-5,7H,6H2,1H3,(H,19,21,22)
InChIKeyTYWZLSSWNDSBNX-UHFFFAOYSA-N
MW989.05 g/mol
LogP10.72
Rot. Bonds11

About 8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine

8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine (PubChem CID 161025288) has the molecular formula C54H48F4N12O3 and a molecular weight of 989.05 g/mol. Its IUPAC name is 8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Name8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine
PubChem CID161025288
Molecular FormulaC54H48F4N12O3
Molecular Weight989.05 g/mol
Exact Mass988.39
IUPAC Name8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine
SMILESCNc1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1F.COc1ccc(-c2ccc(C(N)=O)nc2)cc1OC1CCCC1.Cc1cnc2c(-c3cccc4n[nH]nc34)cc(Cc3ccncc3)cc2c1
InChIInChI=1S/C22H17N5.C18H20N2O3.C14H11F4N5/c1-14-9-17-11-16(10-15-5-7-23-8-6-15)12-19(21(17)24-13-14)18-3-2-4-20-22(18)26-27-25-20;1-22-16-9-7-12(10-17(16)23-14-4-2-3-5-14)13-6-8-15(18(19)21)20-11-13;1-19-11-10-12(22-13(21-11)14(16,17)18)23(7-20-10)6-8-4-2-3-5-9(8)15/h2-9,11-13H,10H2,1H3,(H,25,26,27);6-11,14H,2-5H2,1H3,(H2,19,21);2-5,7H,6H2,1H3,(H,19,21,22)
InChIKeyTYWZLSSWNDSBNX-UHFFFAOYSA-N
XLogP10.72
TPSA197.42 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.05
LogP ≤ 510.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine with MolForge

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Related Compounds

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-7-methoxy-2-methyl-6-(oxolan-3-yloxy)quinazolin-4-amine;N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 172055260
N-[[4-[2-(2-amino-3-pyridinyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3-fluorobenzamide
CID 58344909
8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-1,5-dihydropurin-3-ium-6-imine;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;4-[[[8-cyclopropyl-2-[(8-cyclopropyl-3-propylpurin-2-yl)sulfanylmethylsulfanyl]-3-propyl-7H-purin-6-ylidene]amino]methyl]-N-(pyridin-4-ylmethyl)pyridin-3-amine;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine
CID 161150581
8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;1-cyclopentyl-3-ethyl-6-(2-methylphenyl)-4,5-dihydropyrazolo[3,4-c]pyridin-7-one;(5R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-N-hydroxy-4,5-dihydro-1,2-oxazole-5-carboxamide;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine;N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-4-carboxamide
CID 161314037
N-[8-[2-(2,3-dihydro-1,4-benzoxazin-4-ylcarbamoyl)-3-propan-2-yl-7-(2,3,5-trifluorophenyl)benzimidazol-5-yl]-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methyl-4-propan-2-yl-1-(2,3,5-trifluorophenyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 163367200
5-amino-8-fluoro-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]imidazo[1,5-c]quinazoline-9-carboxamide;4-amino-N,1,3-trimethyl-N-[(3S)-6-(trifluoromethyl)-2,3-dihydro-1-benzofuran-3-yl]imidazo[1,5-a]quinoxaline-8-carboxamide;ethane
CID 172392144
5-[[2-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(6-methylisoquinolin-8-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]-1-methylbenzimidazol-5-yl]methoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177974517
Methane;6-methyl-2,3-dihydro-1,4-benzodioxine;6-methylimidazo[1,2-a]pyridine;1-methylpyridin-2-one;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;3-methylquinoline;6-methylquinoline;6-methylquinoxaline
CID 157315016
3-cyclopenta[b]pyran-2-yl-2-[2-(4-methoxy-2-pyridinyl)ethyl]imidazo[4,5-b]quinoline;7-(3,4-dimethoxyphenyl)-2-[2-(4-methoxy-2-pyridinyl)ethyl]-1H-imidazo[4,5-b]quinoline
CID 159582052

Frequently Asked Questions

What is the IUPAC name of 8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of 8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine (CID 161025288) is 8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for 8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for 8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine is CNc1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1F.COc1ccc(-c2ccc(C(N)=O)nc2)cc1OC1CCCC1.Cc1cnc2c(-c3cccc4n[nH]nc34)cc(Cc3ccncc3)cc2c1.
What is the InChIKey of 8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine?
The InChIKey is TYWZLSSWNDSBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5.C18H20N2O3.C14H11F4N5/c1-14-9-17-11-16(10-15-5-7-23-8-6-15)12-19(21(17)24-13-14)18-3-2-4-20-22(18)26-27-25-20;1-22-16-9-7-12(10-17(16)23-14-4-2-3-5-14)13-6-8-15(18(19)21)20-11-13;1-19-11-10-12(22-13(21-11)14(16,17)18)23(7-20-10)6-8-4-2-3-5-9(8)15/h2-9,11-13H,10H2,1H3,(H,25,26,27);6-11,14H,2-5H2,1H3,(H2,19,21);2-5,7H,6H2,1H3,(H,19,21,22).
What are the key properties of 8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine?
8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine has a molecular weight of 989.05 g/mol, XLogP of 10.72, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2H-benzotriazol-4-yl)-3-methyl-6-(pyridin-4-ylmethyl)quinoline;5-(3-cyclopentyloxy-4-methoxyphenyl)pyridine-2-carboxamide;9-[(2-fluorophenyl)methyl]-N-methyl-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 161025288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).