3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-morpholin-4-ylmethanone;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;3-(6-ethoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;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

C117H129N45O10S2 — CID 163775078

About 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-morpholin-4-ylmethanone;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;3-(6-ethoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;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

3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-morpholin-4-ylmethanone;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;3-(6-ethoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;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 163775078) has the molecular formula C117H129N45O10S2 and a molecular weight of 2389.76 g/mol. Its IUPAC name is 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-morpholin-4-ylmethanone;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;3-(6-ethoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;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: 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-morpholin-4-ylmethanone;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;3-(6-ethoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;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: 163775078
• Molecular Formula: C117H129N45O10S2
• Molecular Weight: 2389.76 g/mol
• Exact Mass: 2388.04
• IUPAC Name: 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-morpholin-4-ylmethanone;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;3-(6-ethoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;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: CCOc1ccc2cc(-c3nn(C)c4ncnc(N)c34)ccc2c1.Cc1cccc(-c2nn(C)c3ncnc(N)c23)c1.Cn1nc(-c2ccc(C=O)o2)c2c(N)ncnc21.Cn1nc(-c2cccc(C(=O)N3CCOCC3)c2)c2c(N)ncnc21.Cn1nc(-c2cccc(C(=O)NC3CC3)c2)c2c(N)ncnc21.[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/C18H17N5O.C17H18N6O2.C16H22N6O3.C16H16N6O.C15H20N6OS.C13H13N5.C11H14N6S.C11H9N5O2/c1-3-24-14-7-6-11-8-13(5-4-12(11)9-14)16-15-17(19)20-10-21-18(15)23(2)22-16;1-22-16-13(15(18)19-10-20-16)14(21-22)11-3-2-4-12(9-11)17(24)23-5-7-25-8-6-23;1-16(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;1-22-15-12(14(17)18-8-19-15)13(21-22)9-3-2-4-10(7-9)16(23)20-11-5-6-11;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;1-8-4-3-5-9(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/h4-10H,3H2,1-2H3,(H2,19,20,21);2-4,9-10H,5-8H2,1H3,(H2,18,19,20);5-6,8,17H,7H2,1-4H3,(H,20,23)(H3,18,19,21,22);2-4,7-8,11H,5-6H2,1H3,(H,20,23)(H2,17,18,19);2-3,9,16H,4-8H2,1H3,(H3,17,18,19,20);3-7H,1-2H3,(H2,14,15,16);4,12H,1-3H3,(H3,13,14,15,16);2-5H,1H3,(H2,12,13,14)/b;;17-12+;;16-13+;;12-8-
• InChIKey: MJSOSFFXSUVJOY-PFDUAGMRSA-N
• XLogP: 13.83
• TPSA: 786.05 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 54
• Rotatable Bonds: 24
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2389.76
LogP ≤ 5	13.83
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-morpholin-4-ylmethanone;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;3-(6-ethoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;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 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-morpholin-4-ylmethanone;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;3-(6-ethoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;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 163775078) is 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-morpholin-4-ylmethanone;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;3-(6-ethoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;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 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-morpholin-4-ylmethanone;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;3-(6-ethoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;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 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-morpholin-4-ylmethanone;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;3-(6-ethoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;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 CCOc1ccc2cc(-c3nn(C)c4ncnc(N)c34)ccc2c1.Cc1cccc(-c2nn(C)c3ncnc(N)c23)c1.Cn1nc(-c2ccc(C=O)o2)c2c(N)ncnc21.Cn1nc(-c2cccc(C(=O)N3CCOCC3)c2)c2c(N)ncnc21.Cn1nc(-c2cccc(C(=O)NC3CC3)c2)c2c(N)ncnc21.[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 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-morpholin-4-ylmethanone;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;3-(6-ethoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;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 MJSOSFFXSUVJOY-PFDUAGMRSA-N. The full InChI is InChI=1S/C18H17N5O.C17H18N6O2.C16H22N6O3.C16H16N6O.C15H20N6OS.C13H13N5.C11H14N6S.C11H9N5O2/c1-3-24-14-7-6-11-8-13(5-4-12(11)9-14)16-15-17(19)20-10-21-18(15)23(2)22-16;1-22-16-13(15(18)19-10-20-16)14(21-22)11-3-2-4-12(9-11)17(24)23-5-7-25-8-6-23;1-16(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;1-22-15-12(14(17)18-8-19-15)13(21-22)9-3-2-4-10(7-9)16(23)20-11-5-6-11;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;1-8-4-3-5-9(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/h4-10H,3H2,1-2H3,(H2,19,20,21);2-4,9-10H,5-8H2,1H3,(H2,18,19,20);5-6,8,17H,7H2,1-4H3,(H,20,23)(H3,18,19,21,22);2-4,7-8,11H,5-6H2,1H3,(H,20,23)(H2,17,18,19);2-3,9,16H,4-8H2,1H3,(H3,17,18,19,20);3-7H,1-2H3,(H2,14,15,16);4,12H,1-3H3,(H3,13,14,15,16);2-5H,1H3,(H2,12,13,14)/b;;17-12+;;16-13+;;12-8-;.

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

3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-morpholin-4-ylmethanone;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;3-(6-ethoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;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 2389.76 g/mol, XLogP of 13.83, 24 rotatable bonds, 16 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-N-cyclopropylbenzamide;5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)furan-2-carbaldehyde;[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]-morpholin-4-ylmethanone;tert-butyl N-[[5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]furan-2-yl]methyl]carbamate;5-(2,4-dimethyl-1,3-thiazole-5-carboximidoyl)-4-N-methylpyrimidine-4,6-diamine;3-(6-ethoxynaphthalen-2-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;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 163775078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).