4-N-[2-(dimethylamino)-5-thiophen-3-ylphenyl]-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine;N-(2-methoxy-5-phenylphenyl)-3-(1-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C42H39N15OS — CID 145387996

About 4-N-[2-(dimethylamino)-5-thiophen-3-ylphenyl]-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine;N-(2-methoxy-5-phenylphenyl)-3-(1-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

4-N-[2-(dimethylamino)-5-thiophen-3-ylphenyl]-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine;N-(2-methoxy-5-phenylphenyl)-3-(1-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 145387996) has the molecular formula C42H39N15OS and a molecular weight of 801.95 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)-5-thiophen-3-ylphenyl]-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine;N-(2-methoxy-5-phenylphenyl)-3-(1-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 4-N-[2-(dimethylamino)-5-thiophen-3-ylphenyl]-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine;N-(2-methoxy-5-phenylphenyl)-3-(1-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 145387996
• Molecular Formula: C42H39N15OS
• Molecular Weight: 801.95 g/mol
• Exact Mass: 801.32
• IUPAC Name: 4-N-[2-(dimethylamino)-5-thiophen-3-ylphenyl]-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine;N-(2-methoxy-5-phenylphenyl)-3-(1-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: COc1ccc(-c2ccccc2)cc1Nc1ncnc2n[nH]c(-c3ccn(C)n3)c12.[H]/N=C(\c1ccn[nH]1)c1c(N)ncnc1Nc1cc(-c2ccsc2)ccc1N(C)C
• InChI: InChI=1S/C22H19N7O.C20H20N8S/c1-29-11-10-16(28-29)20-19-21(23-13-24-22(19)27-26-20)25-17-12-15(8-9-18(17)30-2)14-6-4-3-5-7-14;1-28(2)16-4-3-12(13-6-8-29-10-13)9-15(16)26-20-17(19(22)23-11-24-20)18(21)14-5-7-25-27-14/h3-13H,1-2H3,(H2,23,24,25,26,27);3-11,21H,1-2H3,(H,25,27)(H3,22,23,24,26)/b;21-18+
• InChIKey: HCAUDVYDRBIHMR-IXRYIGMGSA-N
• XLogP: 7.91
• TPSA: 213.14 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	801.95
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)-5-thiophen-3-ylphenyl]-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine;N-(2-methoxy-5-phenylphenyl)-3-(1-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 4-N-[2-(dimethylamino)-5-thiophen-3-ylphenyl]-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine;N-(2-methoxy-5-phenylphenyl)-3-(1-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 145387996) is 4-N-[2-(dimethylamino)-5-thiophen-3-ylphenyl]-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine;N-(2-methoxy-5-phenylphenyl)-3-(1-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 4-N-[2-(dimethylamino)-5-thiophen-3-ylphenyl]-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine;N-(2-methoxy-5-phenylphenyl)-3-(1-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 4-N-[2-(dimethylamino)-5-thiophen-3-ylphenyl]-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine;N-(2-methoxy-5-phenylphenyl)-3-(1-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-c2ccccc2)cc1Nc1ncnc2n[nH]c(-c3ccn(C)n3)c12.[H]/N=C(\c1ccn[nH]1)c1c(N)ncnc1Nc1cc(-c2ccsc2)ccc1N(C)C.

What is the InChIKey of 4-N-[2-(dimethylamino)-5-thiophen-3-ylphenyl]-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine;N-(2-methoxy-5-phenylphenyl)-3-(1-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is HCAUDVYDRBIHMR-IXRYIGMGSA-N. The full InChI is InChI=1S/C22H19N7O.C20H20N8S/c1-29-11-10-16(28-29)20-19-21(23-13-24-22(19)27-26-20)25-17-12-15(8-9-18(17)30-2)14-6-4-3-5-7-14;1-28(2)16-4-3-12(13-6-8-29-10-13)9-15(16)26-20-17(19(22)23-11-24-20)18(21)14-5-7-25-27-14/h3-13H,1-2H3,(H2,23,24,25,26,27);3-11,21H,1-2H3,(H,25,27)(H3,22,23,24,26)/b;21-18+.

What are the key properties of 4-N-[2-(dimethylamino)-5-thiophen-3-ylphenyl]-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine;N-(2-methoxy-5-phenylphenyl)-3-(1-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

4-N-[2-(dimethylamino)-5-thiophen-3-ylphenyl]-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine;N-(2-methoxy-5-phenylphenyl)-3-(1-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 801.95 g/mol, XLogP of 7.91, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-(dimethylamino)-5-thiophen-3-ylphenyl]-5-(1H-pyrazole-5-carboximidoyl)pyrimidine-4,6-diamine;N-(2-methoxy-5-phenylphenyl)-3-(1-methylpyrazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 145387996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).