5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;carbamimidoyl 4-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]benzenecarboximidothioate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;4-N-methyl-5-[5-(morpholin-4-ylmethyl)thiophene-2-carboximidoyl]pyrimidine-4,6-diamine

C80H94N36O6S3 — CID 159795757

About 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;carbamimidoyl 4-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]benzenecarboximidothioate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;4-N-methyl-5-[5-(morpholin-4-ylmethyl)thiophene-2-carboximidoyl]pyrimidine-4,6-diamine

5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;carbamimidoyl 4-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]benzenecarboximidothioate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;4-N-methyl-5-[5-(morpholin-4-ylmethyl)thiophene-2-carboximidoyl]pyrimidine-4,6-diamine (PubChem CID 159795757) has the molecular formula C80H94N36O6S3 and a molecular weight of 1752.08 g/mol. Its IUPAC name is 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;carbamimidoyl 4-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]benzenecarboximidothioate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;4-N-methyl-5-[5-(morpholin-4-ylmethyl)thiophene-2-carboximidoyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;carbamimidoyl 4-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]benzenecarboximidothioate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;4-N-methyl-5-[5-(morpholin-4-ylmethyl)thiophene-2-carboximidoyl]pyrimidine-4,6-diamine
• PubChem CID: 159795757
• Molecular Formula: C80H94N36O6S3
• Molecular Weight: 1752.08 g/mol
• Exact Mass: 1750.73
• IUPAC Name: 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;carbamimidoyl 4-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]benzenecarboximidothioate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;4-N-methyl-5-[5-(morpholin-4-ylmethyl)thiophene-2-carboximidoyl]pyrimidine-4,6-diamine
• SMILES: Cc1cccc(-c2nn(C)c3ncnc(N)c23)c1.Cn1nc(-c2ccc(C=O)o2)c2c(N)ncnc21.[H]/N=C(\S/C(N)=N/[H])c1ccc(/C(=N\[H])c2c(N)ncnc2NC)cc1.[H]/N=C(\c1ccc(CN2CCOCC2)s1)c1c(N)ncnc1NC.[H]/N=C(\c1ccc(CNC(=O)OC(C)(C)C)o1)c1c(N)ncnc1NC.[H]/N=C(\c1sc(C)nc1C)c1c(N)ncnc1NC
• InChI: InChI=1S/C16H22N6O3.C15H20N6OS.C14H16N8S.C13H13N5.C11H14N6S.C11H9N5O2/c1-16(2,3)25-15(23)20-7-9-5-6-10(24-9)12(17)11-13(18)21-8-22-14(11)19-4;1-18-15-12(14(17)19-9-20-15)13(16)11-3-2-10(23-11)8-21-4-6-22-7-5-21;1-20-13-9(11(16)21-6-22-13)10(15)7-2-4-8(5-3-7)12(17)23-14(18)19;1-8-4-3-5-9(6-8)11-10-12(14)15-7-16-13(10)18(2)17-11;1-5-9(18-6(2)17-5)8(12)7-10(13)15-4-16-11(7)14-3;1-16-11-8(10(12)13-5-14-11)9(15-16)7-3-2-6(4-17)18-7/h5-6,8,17H,7H2,1-4H3,(H,20,23)(H3,18,19,21,22);2-3,9,16H,4-8H2,1H3,(H3,17,18,19,20);2-6,15,17H,1H3,(H3,18,19)(H3,16,20,21,22);3-7H,1-2H3,(H2,14,15,16);4,12H,1-3H3,(H3,13,14,15,16);2-5H,1H3,(H2,12,13,14)/b17-12+;16-13+;15-10+,17-12-;;12-8-
• InChIKey: NJDQVQOHSOLSAM-QMHUBLBKSA-N
• XLogP: 9.54
• TPSA: 670.72 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 43
• Rotatable Bonds: 20
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1752.08
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;carbamimidoyl 4-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]benzenecarboximidothioate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;4-N-methyl-5-[5-(morpholin-4-ylmethyl)thiophene-2-carboximidoyl]pyrimidine-4,6-diamine?

The IUPAC name of 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;carbamimidoyl 4-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]benzenecarboximidothioate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;4-N-methyl-5-[5-(morpholin-4-ylmethyl)thiophene-2-carboximidoyl]pyrimidine-4,6-diamine (CID 159795757) is 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;carbamimidoyl 4-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]benzenecarboximidothioate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;4-N-methyl-5-[5-(morpholin-4-ylmethyl)thiophene-2-carboximidoyl]pyrimidine-4,6-diamine.

What is the SMILES notation for 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;carbamimidoyl 4-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]benzenecarboximidothioate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;4-N-methyl-5-[5-(morpholin-4-ylmethyl)thiophene-2-carboximidoyl]pyrimidine-4,6-diamine?

The canonical SMILES for 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;carbamimidoyl 4-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]benzenecarboximidothioate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;4-N-methyl-5-[5-(morpholin-4-ylmethyl)thiophene-2-carboximidoyl]pyrimidine-4,6-diamine is Cc1cccc(-c2nn(C)c3ncnc(N)c23)c1.Cn1nc(-c2ccc(C=O)o2)c2c(N)ncnc21.[H]/N=C(\S/C(N)=N/[H])c1ccc(/C(=N\[H])c2c(N)ncnc2NC)cc1.[H]/N=C(\c1ccc(CN2CCOCC2)s1)c1c(N)ncnc1NC.[H]/N=C(\c1ccc(CNC(=O)OC(C)(C)C)o1)c1c(N)ncnc1NC.[H]/N=C(\c1sc(C)nc1C)c1c(N)ncnc1NC.

What is the InChIKey of 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;carbamimidoyl 4-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]benzenecarboximidothioate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;4-N-methyl-5-[5-(morpholin-4-ylmethyl)thiophene-2-carboximidoyl]pyrimidine-4,6-diamine?

The InChIKey is NJDQVQOHSOLSAM-QMHUBLBKSA-N. The full InChI is InChI=1S/C16H22N6O3.C15H20N6OS.C14H16N8S.C13H13N5.C11H14N6S.C11H9N5O2/c1-16(2,3)25-15(23)20-7-9-5-6-10(24-9)12(17)11-13(18)21-8-22-14(11)19-4;1-18-15-12(14(17)19-9-20-15)13(16)11-3-2-10(23-11)8-21-4-6-22-7-5-21;1-20-13-9(11(16)21-6-22-13)10(15)7-2-4-8(5-3-7)12(17)23-14(18)19;1-8-4-3-5-9(6-8)11-10-12(14)15-7-16-13(10)18(2)17-11;1-5-9(18-6(2)17-5)8(12)7-10(13)15-4-16-11(7)14-3;1-16-11-8(10(12)13-5-14-11)9(15-16)7-3-2-6(4-17)18-7/h5-6,8,17H,7H2,1-4H3,(H,20,23)(H3,18,19,21,22);2-3,9,16H,4-8H2,1H3,(H3,17,18,19,20);2-6,15,17H,1H3,(H3,18,19)(H3,16,20,21,22);3-7H,1-2H3,(H2,14,15,16);4,12H,1-3H3,(H3,13,14,15,16);2-5H,1H3,(H2,12,13,14)/b17-12+;16-13+;15-10+,17-12-;;12-8-;.

What are the key properties of 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;carbamimidoyl 4-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]benzenecarboximidothioate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;4-N-methyl-5-[5-(morpholin-4-ylmethyl)thiophene-2-carboximidoyl]pyrimidine-4,6-diamine?

5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;carbamimidoyl 4-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]benzenecarboximidothioate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;4-N-methyl-5-[5-(morpholin-4-ylmethyl)thiophene-2-carboximidoyl]pyrimidine-4,6-diamine has a molecular weight of 1752.08 g/mol, XLogP of 9.54, 20 rotatable bonds, 18 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;carbamimidoyl 4-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]benzenecarboximidothioate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;1-methyl-3-(3-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;4-N-methyl-5-[5-(morpholin-4-ylmethyl)thiophene-2-carboximidoyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 159795757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).