2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate;(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophen-2-yl]prop-2-enenitrile;5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophene-2-carbaldehyde

C79H73N15O9S6 — CID 157329703

About 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate;(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophen-2-yl]prop-2-enenitrile;5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophene-2-carbaldehyde

2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate;(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophen-2-yl]prop-2-enenitrile;5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 157329703) has the molecular formula C79H73N15O9S6 and a molecular weight of 1568.95 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate;(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophen-2-yl]prop-2-enenitrile;5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate;(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophen-2-yl]prop-2-enenitrile;5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophene-2-carbaldehyde
• PubChem CID: 157329703
• Molecular Formula: C79H73N15O9S6
• Molecular Weight: 1568.95 g/mol
• Exact Mass: 1567.40
• IUPAC Name: 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate;(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophen-2-yl]prop-2-enenitrile;5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophene-2-carbaldehyde
• SMILES: CN(CCO)c1ccc(-c2ccc(/C=C(\C#N)c3nc4ccccc4o3)s2)s1.CN(CCO)c1ccc(-c2ccc(C=O)s2)s1.CN(CCOC(=O)NCc1ccc(COc2nccc(N)n2)cc1)c1ccc(-c2ccc(/C=C(\C#N)c3nc4ccccc4o3)s2)s1.NCc1ccc(COc2nccc(N)n2)cc1
• InChI: InChI=1S/C34H29N7O4S2.C21H17N3O2S2.C12H14N4O.C12H13NO2S2/c1-41(16-17-43-34(42)38-20-22-6-8-23(9-7-22)21-44-33-37-15-14-30(36)40-33)31-13-12-29(47-31)28-11-10-25(46-28)18-24(19-35)32-39-26-4-2-3-5-27(26)45-32;1-24(10-11-25)20-9-8-19(28-20)18-7-6-15(27-18)12-14(13-22)21-23-16-4-2-3-5-17(16)26-21;13-7-9-1-3-10(4-2-9)8-17-12-15-6-5-11(14)16-12;1-13(6-7-14)12-5-4-11(17-12)10-3-2-9(8-15)16-10/h2-15,18H,16-17,20-21H2,1H3,(H,38,42)(H2,36,37,40);2-9,12,25H,10-11H2,1H3;1-6H,7-8,13H2,(H2,14,15,16);2-5,8,14H,6-7H2,1H3/b24-18+;14-12+
• InChIKey: BFDJXOBSVKLONL-DXVQLRLKSA-N
• XLogP: 15.92
• TPSA: 353.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1568.95
LogP ≤ 5	15.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate;(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophen-2-yl]prop-2-enenitrile;5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophene-2-carbaldehyde?

The IUPAC name of 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate;(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophen-2-yl]prop-2-enenitrile;5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophene-2-carbaldehyde (CID 157329703) is 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate;(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophen-2-yl]prop-2-enenitrile;5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophene-2-carbaldehyde.

What is the SMILES notation for 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate;(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophen-2-yl]prop-2-enenitrile;5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophene-2-carbaldehyde?

The canonical SMILES for 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate;(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophen-2-yl]prop-2-enenitrile;5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophene-2-carbaldehyde is CN(CCO)c1ccc(-c2ccc(/C=C(\C#N)c3nc4ccccc4o3)s2)s1.CN(CCO)c1ccc(-c2ccc(C=O)s2)s1.CN(CCOC(=O)NCc1ccc(COc2nccc(N)n2)cc1)c1ccc(-c2ccc(/C=C(\C#N)c3nc4ccccc4o3)s2)s1.NCc1ccc(COc2nccc(N)n2)cc1.

What is the InChIKey of 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate;(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophen-2-yl]prop-2-enenitrile;5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophene-2-carbaldehyde?

The InChIKey is BFDJXOBSVKLONL-DXVQLRLKSA-N. The full InChI is InChI=1S/C34H29N7O4S2.C21H17N3O2S2.C12H14N4O.C12H13NO2S2/c1-41(16-17-43-34(42)38-20-22-6-8-23(9-7-22)21-44-33-37-15-14-30(36)40-33)31-13-12-29(47-31)28-11-10-25(46-28)18-24(19-35)32-39-26-4-2-3-5-27(26)45-32;1-24(10-11-25)20-9-8-19(28-20)18-7-6-15(27-18)12-14(13-22)21-23-16-4-2-3-5-17(16)26-21;13-7-9-1-3-10(4-2-9)8-17-12-15-6-5-11(14)16-12;1-13(6-7-14)12-5-4-11(17-12)10-3-2-9(8-15)16-10/h2-15,18H,16-17,20-21H2,1H3,(H,38,42)(H2,36,37,40);2-9,12,25H,10-11H2,1H3;1-6H,7-8,13H2,(H2,14,15,16);2-5,8,14H,6-7H2,1H3/b24-18+;14-12+;;.

What are the key properties of 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate;(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophen-2-yl]prop-2-enenitrile;5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophene-2-carbaldehyde?

2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate;(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophen-2-yl]prop-2-enenitrile;5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 1568.95 g/mol, XLogP of 15.92, 27 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(aminomethyl)phenyl]methoxy]pyrimidin-4-amine;2-[[5-[5-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-methylamino]ethyl N-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methyl]carbamate;(E)-2-(1,3-benzoxazol-2-yl)-3-[5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophen-2-yl]prop-2-enenitrile;5-[5-[2-hydroxyethyl(methyl)amino]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 157329703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).