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

C112H120F4N29O5S2+ — CID 161150581

IUPAC8-(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
SMILESCC/N=C1\NC=[N+](Cc2ccc(OC)c(OC3CCCC3)c2)C2=NC(C(C)C)=NC21.CCCn1c(SCSc2n/c(=N\Cc3ccncc3NCc3ccncc3)c3[nH]c(C4CC4)nc3n2CCC)ncc2nc(C3CC3)nc1-2.CNc1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1F.COc1ccc(-c2ccc(C(N)=O)nc2)cc1OC1CCCC1.Cc1cnc2c(-c3cccc4n[nH]nc34)cc(Cc3ccncc3)cc2c1
InChIInChI=1S/C35H40N12S2.C23H31N5O2.C22H17N5.C18H20N2O3.C14H11F4N5/c1-3-15-46-32-27(41-29(43-32)23-5-6-23)20-40-34(46)48-21-49-35-45-31(28-33(47(35)16-4-2)44-30(42-28)24-7-8-24)39-18-25-11-14-37-19-26(25)38-17-22-9-12-36-13-10-22;1-5-24-22-20-23(27-21(26-20)15(2)3)28(14-25-22)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17;1-14-9-17-11-16(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/h9-14,19-20,23-24,38H,3-8,15-18,21H2,1-2H3,(H,42,44);10-12,14-15,17,20H,5-9,13H2,1-4H3;2-9,11-13H,10H2,1H3,(H,25,26,27);6-11,14H,2-5H2,1H3,(H2,19,21);2-5,7H,6H2,1H3,(H,19,21,22)/p+1/b39-31-;24-22-;;;
InChIKeyPXBYRFNPVOZFRN-GCIBYFNQSA-O
MW2092.52 g/mol
LogP20.90
Rot. Bonds33

About 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

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 (PubChem CID 161150581) has the molecular formula C112H120F4N29O5S2+ and a molecular weight of 2092.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID161150581
Molecular FormulaC112H120F4N29O5S2+
Molecular Weight2092.52 g/mol
Exact Mass2090.94
IUPAC Name8-(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
SMILESCC/N=C1\NC=[N+](Cc2ccc(OC)c(OC3CCCC3)c2)C2=NC(C(C)C)=NC21.CCCn1c(SCSc2n/c(=N\Cc3ccncc3NCc3ccncc3)c3[nH]c(C4CC4)nc3n2CCC)ncc2nc(C3CC3)nc1-2.CNc1nc(C(F)(F)F)nc2c1ncn2Cc1ccccc1F.COc1ccc(-c2ccc(C(N)=O)nc2)cc1OC1CCCC1.Cc1cnc2c(-c3cccc4n[nH]nc34)cc(Cc3ccncc3)cc2c1
InChIInChI=1S/C35H40N12S2.C23H31N5O2.C22H17N5.C18H20N2O3.C14H11F4N5/c1-3-15-46-32-27(41-29(43-32)23-5-6-23)20-40-34(46)48-21-49-35-45-31(28-33(47(35)16-4-2)44-30(42-28)24-7-8-24)39-18-25-11-14-37-19-26(25)38-17-22-9-12-36-13-10-22;1-5-24-22-20-23(27-21(26-20)15(2)3)28(14-25-22)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17;1-14-9-17-11-16(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/h9-14,19-20,23-24,38H,3-8,15-18,21H2,1-2H3,(H,42,44);10-12,14-15,17,20H,5-9,13H2,1-4H3;2-9,11-13H,10H2,1H3,(H,25,26,27);6-11,14H,2-5H2,1H3,(H2,19,21);2-5,7H,6H2,1H3,(H,19,21,22)/p+1/b39-31-;24-22-;;;
InChIKeyPXBYRFNPVOZFRN-GCIBYFNQSA-O
XLogP20.90
TPSA408.27 Ų
H-Bond Donors6
H-Bond Acceptors31
Rotatable Bonds33
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002092.52
LogP ≤ 520.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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 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

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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/N=C1\NC=[N+](Cc2ccc(OC)c(OC3CCCC3)c2)C2=NC(C(C)C)=NC21.CCCn1c(SCSc2n/c(=N\Cc3ccncc3NCc3ccncc3)c3[nH]c(C4CC4)nc3n2CCC)ncc2nc(C3CC3)nc1-2.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;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?
The InChIKey is PXBYRFNPVOZFRN-GCIBYFNQSA-O. The full InChI is InChI=1S/C35H40N12S2.C23H31N5O2.C22H17N5.C18H20N2O3.C14H11F4N5/c1-3-15-46-32-27(41-29(43-32)23-5-6-23)20-40-34(46)48-21-49-35-45-31(28-33(47(35)16-4-2)44-30(42-28)24-7-8-24)39-18-25-11-14-37-19-26(25)38-17-22-9-12-36-13-10-22;1-5-24-22-20-23(27-21(26-20)15(2)3)28(14-25-22)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17;1-14-9-17-11-16(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/h9-14,19-20,23-24,38H,3-8,15-18,21H2,1-2H3,(H,42,44);10-12,14-15,17,20H,5-9,13H2,1-4H3;2-9,11-13H,10H2,1H3,(H,25,26,27);6-11,14H,2-5H2,1H3,(H2,19,21);2-5,7H,6H2,1H3,(H,19,21,22)/p+1/b39-31-;24-22-;;;.
What are the key properties of 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?
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 has a molecular weight of 2092.52 g/mol, XLogP of 20.90, 33 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161150581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).