2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;N-[(E)-1-(3-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;N-[(E)-1-(4-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;4-[2-(4-aminophenyl)pyrimidin-4-yl]aniline;7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylcyclohexyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-(3H-inden-1-yl)-2-(4-methoxyphenyl)ethanamine;2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanamine

C125H137FN28O5S2 — CID 172930972

About 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;N-[(E)-1-(3-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;N-[(E)-1-(4-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;4-[2-(4-aminophenyl)pyrimidin-4-yl]aniline;7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylcyclohexyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-(3H-inden-1-yl)-2-(4-methoxyphenyl)ethanamine;2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanamine

2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;N-[(E)-1-(3-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;N-[(E)-1-(4-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;4-[2-(4-aminophenyl)pyrimidin-4-yl]aniline;7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylcyclohexyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-(3H-inden-1-yl)-2-(4-methoxyphenyl)ethanamine;2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanamine (PubChem CID 172930972) has the molecular formula C125H137FN28O5S2 and a molecular weight of 2194.79 g/mol. Its IUPAC name is 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;N-[(E)-1-(3-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;N-[(E)-1-(4-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;4-[2-(4-aminophenyl)pyrimidin-4-yl]aniline;7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylcyclohexyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-(3H-inden-1-yl)-2-(4-methoxyphenyl)ethanamine;2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanamine.

Molecular Properties

• Compound Name: 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;N-[(E)-1-(3-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;N-[(E)-1-(4-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;4-[2-(4-aminophenyl)pyrimidin-4-yl]aniline;7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylcyclohexyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-(3H-inden-1-yl)-2-(4-methoxyphenyl)ethanamine;2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanamine
• PubChem CID: 172930972
• Molecular Formula: C125H137FN28O5S2
• Molecular Weight: 2194.79 g/mol
• Exact Mass: 2193.08
• IUPAC Name: 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;N-[(E)-1-(3-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;N-[(E)-1-(4-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;4-[2-(4-aminophenyl)pyrimidin-4-yl]aniline;7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylcyclohexyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-(3H-inden-1-yl)-2-(4-methoxyphenyl)ethanamine;2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanamine
• SMILES: CC1CCC(c2nc3c(c(=O)[nH]2)CCN(Cc2cnc(N)nc2)C3)CC1.COc1cc(N/N=C(\C)c2ccc(N)cc2)nc(-c2ccccc2)n1.COc1cc(N/N=C(\C)c2cccc(N)c2)nc(-c2ccccc2)n1.COc1ccc(C(CN)C2=CCc3ccccc32)cc1.Cc1c(CCN)c2cccc3c2n1CCC3.Cc1sc2nc(SCC(=O)N3CCN(c4ccccc4F)CC3)nc(N)c2c1C.Nc1ccc(-c2ccnc(-c3ccc(N)cc3)n2)cc1
• InChI: InChI=1S/C20H22FN5OS2.C19H26N6O.2C19H19N5O.C18H19NO.C16H14N4.C14H18N2/c1-12-13(2)29-19-17(12)18(22)23-20(24-19)28-11-16(27)26-9-7-25(8-10-26)15-6-4-3-5-14(15)21;1-12-2-4-14(5-3-12)17-23-16-11-25(7-6-15(16)18(26)24-17)10-13-8-21-19(20)22-9-13;1-13(15-9-6-10-16(20)11-15)23-24-17-12-18(25-2)22-19(21-17)14-7-4-3-5-8-14;1-13(14-8-10-16(20)11-9-14)23-24-17-12-18(25-2)22-19(21-17)15-6-4-3-5-7-15;1-20-15-9-6-14(7-10-15)18(12-19)17-11-8-13-4-2-3-5-16(13)17;17-13-5-1-11(2-6-13)15-9-10-19-16(20-15)12-3-7-14(18)8-4-12;1-10-12(7-8-15)13-6-2-4-11-5-3-9-16(10)14(11)13/h3-6H,7-11H2,1-2H3,(H2,22,23,24);8-9,12,14H,2-7,10-11H2,1H3,(H2,20,21,22)(H,23,24,26);2*3-12H,20H2,1-2H3,(H,21,22,24);2-7,9-11,18H,8,12,19H2,1H3;1-10H,17-18H2;2,4,6H,3,5,7-9,15H2,1H3/b;;2*23-13+
• InChIKey: JQJUSQOZZIKOLU-ZRQFTTQKSA-N
• XLogP: 21.35
• TPSA: 491.00 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 25
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2194.79
LogP ≤ 5	21.35
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hzone_anil(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;N-[(E)-1-(3-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;N-[(E)-1-(4-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;4-[2-(4-aminophenyl)pyrimidin-4-yl]aniline;7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylcyclohexyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-(3H-inden-1-yl)-2-(4-methoxyphenyl)ethanamine;2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanamine?

The IUPAC name of 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;N-[(E)-1-(3-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;N-[(E)-1-(4-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;4-[2-(4-aminophenyl)pyrimidin-4-yl]aniline;7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylcyclohexyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-(3H-inden-1-yl)-2-(4-methoxyphenyl)ethanamine;2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanamine (CID 172930972) is 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;N-[(E)-1-(3-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;N-[(E)-1-(4-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;4-[2-(4-aminophenyl)pyrimidin-4-yl]aniline;7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylcyclohexyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-(3H-inden-1-yl)-2-(4-methoxyphenyl)ethanamine;2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanamine.

What is the SMILES notation for 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;N-[(E)-1-(3-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;N-[(E)-1-(4-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;4-[2-(4-aminophenyl)pyrimidin-4-yl]aniline;7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylcyclohexyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-(3H-inden-1-yl)-2-(4-methoxyphenyl)ethanamine;2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanamine?

The canonical SMILES for 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;N-[(E)-1-(3-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;N-[(E)-1-(4-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;4-[2-(4-aminophenyl)pyrimidin-4-yl]aniline;7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylcyclohexyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-(3H-inden-1-yl)-2-(4-methoxyphenyl)ethanamine;2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanamine is CC1CCC(c2nc3c(c(=O)[nH]2)CCN(Cc2cnc(N)nc2)C3)CC1.COc1cc(N/N=C(\C)c2ccc(N)cc2)nc(-c2ccccc2)n1.COc1cc(N/N=C(\C)c2cccc(N)c2)nc(-c2ccccc2)n1.COc1ccc(C(CN)C2=CCc3ccccc32)cc1.Cc1c(CCN)c2cccc3c2n1CCC3.Cc1sc2nc(SCC(=O)N3CCN(c4ccccc4F)CC3)nc(N)c2c1C.Nc1ccc(-c2ccnc(-c3ccc(N)cc3)n2)cc1.

What is the InChIKey of 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;N-[(E)-1-(3-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;N-[(E)-1-(4-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;4-[2-(4-aminophenyl)pyrimidin-4-yl]aniline;7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylcyclohexyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-(3H-inden-1-yl)-2-(4-methoxyphenyl)ethanamine;2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanamine?

The InChIKey is JQJUSQOZZIKOLU-ZRQFTTQKSA-N. The full InChI is InChI=1S/C20H22FN5OS2.C19H26N6O.2C19H19N5O.C18H19NO.C16H14N4.C14H18N2/c1-12-13(2)29-19-17(12)18(22)23-20(24-19)28-11-16(27)26-9-7-25(8-10-26)15-6-4-3-5-14(15)21;1-12-2-4-14(5-3-12)17-23-16-11-25(7-6-15(16)18(26)24-17)10-13-8-21-19(20)22-9-13;1-13(15-9-6-10-16(20)11-15)23-24-17-12-18(25-2)22-19(21-17)14-7-4-3-5-8-14;1-13(14-8-10-16(20)11-9-14)23-24-17-12-18(25-2)22-19(21-17)15-6-4-3-5-7-15;1-20-15-9-6-14(7-10-15)18(12-19)17-11-8-13-4-2-3-5-16(13)17;17-13-5-1-11(2-6-13)15-9-10-19-16(20-15)12-3-7-14(18)8-4-12;1-10-12(7-8-15)13-6-2-4-11-5-3-9-16(10)14(11)13/h3-6H,7-11H2,1-2H3,(H2,22,23,24);8-9,12,14H,2-7,10-11H2,1H3,(H2,20,21,22)(H,23,24,26);2*3-12H,20H2,1-2H3,(H,21,22,24);2-7,9-11,18H,8,12,19H2,1H3;1-10H,17-18H2;2,4,6H,3,5,7-9,15H2,1H3/b;;2*23-13+;;;.

What are the key properties of 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;N-[(E)-1-(3-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;N-[(E)-1-(4-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;4-[2-(4-aminophenyl)pyrimidin-4-yl]aniline;7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylcyclohexyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-(3H-inden-1-yl)-2-(4-methoxyphenyl)ethanamine;2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanamine?

2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;N-[(E)-1-(3-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;N-[(E)-1-(4-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;4-[2-(4-aminophenyl)pyrimidin-4-yl]aniline;7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylcyclohexyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-(3H-inden-1-yl)-2-(4-methoxyphenyl)ethanamine;2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanamine has a molecular weight of 2194.79 g/mol, XLogP of 21.35, 25 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;N-[(E)-1-(3-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;N-[(E)-1-(4-aminophenyl)ethylideneamino]-6-methoxy-2-phenylpyrimidin-4-amine;4-[2-(4-aminophenyl)pyrimidin-4-yl]aniline;7-[(2-aminopyrimidin-5-yl)methyl]-2-(4-methylcyclohexyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one;2-(3H-inden-1-yl)-2-(4-methoxyphenyl)ethanamine;2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)ethanamine is sourced from PubChem (CID 172930972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).