3-amino-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide;1-(2-amino-6-methylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-4-ol;1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-benzylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;2-[5-amino-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(4-fluorophenyl)methanone;4-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-amine

C111H120FN31O12S3 — CID 172917404

About 3-amino-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide;1-(2-amino-6-methylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-4-ol;1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-benzylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;2-[5-amino-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(4-fluorophenyl)methanone;4-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-amine

3-amino-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide;1-(2-amino-6-methylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-4-ol;1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-benzylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;2-[5-amino-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(4-fluorophenyl)methanone;4-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-amine (PubChem CID 172917404) has the molecular formula C111H120FN31O12S3 and a molecular weight of 2195.58 g/mol. Its IUPAC name is 3-amino-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide;1-(2-amino-6-methylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-4-ol;1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-benzylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;2-[5-amino-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(4-fluorophenyl)methanone;4-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 3-amino-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide;1-(2-amino-6-methylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-4-ol;1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-benzylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;2-[5-amino-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(4-fluorophenyl)methanone;4-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-amine
• PubChem CID: 172917404
• Molecular Formula: C111H120FN31O12S3
• Molecular Weight: 2195.58 g/mol
• Exact Mass: 2193.89
• IUPAC Name: 3-amino-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide;1-(2-amino-6-methylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-4-ol;1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-benzylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;2-[5-amino-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(4-fluorophenyl)methanone;4-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-amine
• SMILES: CC1CCN(C(=O)Cn2nc(SCc3ccccn3)nc2N)CC1.COc1cc2cc3c(N)c(C(=O)NCCc4c[nH]c5ccccc45)sc3nc2cc1OC.COc1cccc(CN2CCN(c3cc(C)nc(N)n3)CC2)c1OC.Cc1cc(N2CCC(O)(c3ccc4c(c3)OCO4)CC2)nc(N)n1.Nc1c(C(=O)c2ccc(F)cc2)sc2nc(-c3cccnc3)ccc12.Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2)c1CN1CCCC1
• InChI: InChI=1S/C24H22N4O3S.C19H12FN3OS.C18H25N5O2.C17H19N9O2.C17H20N4O3.C16H22N6OS/c1-30-19-10-14-9-16-21(25)22(32-24(16)28-18(14)11-20(19)31-2)23(29)26-8-7-13-12-27-17-6-4-3-5-15(13)17;20-13-5-3-11(4-6-13)17(24)18-16(21)14-7-8-15(23-19(14)25-18)12-2-1-9-22-10-12;1-13-11-16(21-18(19)20-13)23-9-7-22(8-10-23)12-14-5-4-6-15(24-2)17(14)25-3;18-15-16(23-28-22-15)26-13(11-25-8-4-5-9-25)14(20-24-26)17(27)21-19-10-12-6-2-1-3-7-12;1-11-8-15(20-16(18)19-11)21-6-4-17(22,5-7-21)12-2-3-13-14(9-12)24-10-23-13;1-12-5-8-21(9-6-12)14(23)10-22-15(17)19-16(20-22)24-11-13-4-2-3-7-18-13/h3-6,9-12,27H,7-8,25H2,1-2H3,(H,26,29);1-10H,21H2;4-6,11H,7-10,12H2,1-3H3,(H2,19,20,21);1-3,6-7,10H,4-5,8-9,11H2,(H2,18,22)(H,21,27);2-3,8-9,22H,4-7,10H2,1H3,(H2,18,19,20);2-4,7,12H,5-6,8-11H2,1H3,(H2,17,19,20)/b;;;19-10+
• InChIKey: ZZHRLFNWNNCAFC-FBXQNVFVSA-N
• XLogP: 14.50
• TPSA: 571.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 27
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2195.58
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide;1-(2-amino-6-methylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-4-ol;1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-benzylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;2-[5-amino-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(4-fluorophenyl)methanone;4-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-amine?

The IUPAC name of 3-amino-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide;1-(2-amino-6-methylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-4-ol;1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-benzylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;2-[5-amino-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(4-fluorophenyl)methanone;4-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-amine (CID 172917404) is 3-amino-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide;1-(2-amino-6-methylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-4-ol;1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-benzylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;2-[5-amino-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(4-fluorophenyl)methanone;4-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-amine.

What is the SMILES notation for 3-amino-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide;1-(2-amino-6-methylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-4-ol;1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-benzylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;2-[5-amino-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(4-fluorophenyl)methanone;4-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-amine?

The canonical SMILES for 3-amino-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide;1-(2-amino-6-methylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-4-ol;1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-benzylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;2-[5-amino-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(4-fluorophenyl)methanone;4-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-amine is CC1CCN(C(=O)Cn2nc(SCc3ccccn3)nc2N)CC1.COc1cc2cc3c(N)c(C(=O)NCCc4c[nH]c5ccccc45)sc3nc2cc1OC.COc1cccc(CN2CCN(c3cc(C)nc(N)n3)CC2)c1OC.Cc1cc(N2CCC(O)(c3ccc4c(c3)OCO4)CC2)nc(N)n1.Nc1c(C(=O)c2ccc(F)cc2)sc2nc(-c3cccnc3)ccc12.Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccccc2)c1CN1CCCC1.

What is the InChIKey of 3-amino-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide;1-(2-amino-6-methylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-4-ol;1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-benzylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;2-[5-amino-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(4-fluorophenyl)methanone;4-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-amine?

The InChIKey is ZZHRLFNWNNCAFC-FBXQNVFVSA-N. The full InChI is InChI=1S/C24H22N4O3S.C19H12FN3OS.C18H25N5O2.C17H19N9O2.C17H20N4O3.C16H22N6OS/c1-30-19-10-14-9-16-21(25)22(32-24(16)28-18(14)11-20(19)31-2)23(29)26-8-7-13-12-27-17-6-4-3-5-15(13)17;20-13-5-3-11(4-6-13)17(24)18-16(21)14-7-8-15(23-19(14)25-18)12-2-1-9-22-10-12;1-13-11-16(21-18(19)20-13)23-9-7-22(8-10-23)12-14-5-4-6-15(24-2)17(14)25-3;18-15-16(23-28-22-15)26-13(11-25-8-4-5-9-25)14(20-24-26)17(27)21-19-10-12-6-2-1-3-7-12;1-11-8-15(20-16(18)19-11)21-6-4-17(22,5-7-21)12-2-3-13-14(9-12)24-10-23-13;1-12-5-8-21(9-6-12)14(23)10-22-15(17)19-16(20-22)24-11-13-4-2-3-7-18-13/h3-6,9-12,27H,7-8,25H2,1-2H3,(H,26,29);1-10H,21H2;4-6,11H,7-10,12H2,1-3H3,(H2,19,20,21);1-3,6-7,10H,4-5,8-9,11H2,(H2,18,22)(H,21,27);2-3,8-9,22H,4-7,10H2,1H3,(H2,18,19,20);2-4,7,12H,5-6,8-11H2,1H3,(H2,17,19,20)/b;;;19-10+;;.

What are the key properties of 3-amino-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide;1-(2-amino-6-methylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-4-ol;1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-benzylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;2-[5-amino-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(4-fluorophenyl)methanone;4-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-amine?

3-amino-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide;1-(2-amino-6-methylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-4-ol;1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-benzylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;2-[5-amino-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(4-fluorophenyl)methanone;4-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-amine has a molecular weight of 2195.58 g/mol, XLogP of 14.50, 27 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxythieno[2,3-b]quinoline-2-carboxamide;1-(2-amino-6-methylpyrimidin-4-yl)-4-(1,3-benzodioxol-5-yl)piperidin-4-ol;1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-benzylideneamino]-5-(pyrrolidin-1-ylmethyl)triazole-4-carboxamide;2-[5-amino-3-(pyridin-2-ylmethylsulfanyl)-1,2,4-triazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone;(3-amino-6-pyridin-3-ylthieno[2,3-b]pyridin-2-yl)-(4-fluorophenyl)methanone;4-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 172917404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).