[4-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-azaniumylidene-4-methylpentyl]azanium;5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexane-2-thione;6-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-1-phenyl-3-sulfanylideneheptan-1-one;tert-butyl N-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-ylidene]carbamate;1-[2-methyl-1-(methylamino)propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-methyl-1-[methyl(3,3,3-trifluoroprop-1-en-2-yl)amino]propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C124H152F3N35O3S2+2 — CID 158240495

About [4-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-azaniumylidene-4-methylpentyl]azanium;5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexane-2-thione;6-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-1-phenyl-3-sulfanylideneheptan-1-one;tert-butyl N-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-ylidene]carbamate;1-[2-methyl-1-(methylamino)propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-methyl-1-[methyl(3,3,3-trifluoroprop-1-en-2-yl)amino]propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

[4-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-azaniumylidene-4-methylpentyl]azanium;5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexane-2-thione;6-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-1-phenyl-3-sulfanylideneheptan-1-one;tert-butyl N-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-ylidene]carbamate;1-[2-methyl-1-(methylamino)propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-methyl-1-[methyl(3,3,3-trifluoroprop-1-en-2-yl)amino]propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158240495) has the molecular formula C124H152F3N35O3S2+2 and a molecular weight of 2301.95 g/mol. Its IUPAC name is [4-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-azaniumylidene-4-methylpentyl]azanium;5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexane-2-thione;6-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-1-phenyl-3-sulfanylideneheptan-1-one;tert-butyl N-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-ylidene]carbamate;1-[2-methyl-1-(methylamino)propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-methyl-1-[methyl(3,3,3-trifluoroprop-1-en-2-yl)amino]propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: [4-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-azaniumylidene-4-methylpentyl]azanium;5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexane-2-thione;6-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-1-phenyl-3-sulfanylideneheptan-1-one;tert-butyl N-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-ylidene]carbamate;1-[2-methyl-1-(methylamino)propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-methyl-1-[methyl(3,3,3-trifluoroprop-1-en-2-yl)amino]propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158240495
• Molecular Formula: C124H152F3N35O3S2+2
• Molecular Weight: 2301.95 g/mol
• Exact Mass: 2300.22
• IUPAC Name: [4-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-azaniumylidene-4-methylpentyl]azanium;5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexane-2-thione;6-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-1-phenyl-3-sulfanylideneheptan-1-one;tert-butyl N-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-ylidene]carbamate;1-[2-methyl-1-(methylamino)propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-methyl-1-[methyl(3,3,3-trifluoroprop-1-en-2-yl)amino]propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: C=C(N(C)CC(C)(C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc21)C(F)(F)F.CC(=S)CCC(C)(C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc21.CC(CCC(C)(C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc21)=NC(=O)OC(C)(C)C.CNCC(C)(C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc21.Cc1ccc(-c2nn(C(C)(C)CCC(=S)CC(=O)c3ccccc3)c3ncnc(N)c23)cc1.Cc1ccc(-c2nn(C(C)(C)CCC(=[NH2+])[NH3+])c3ncnc(N)c23)cc1
• InChI: InChI=1S/C26H27N5OS.C24H32N6O2.C20H23F3N6.C19H23N5S.C18H23N7.C17H22N6/c1-17-9-11-19(12-10-17)23-22-24(27)28-16-29-25(22)31(30-23)26(2,3)14-13-20(33)15-21(32)18-7-5-4-6-8-18;1-15-8-10-17(11-9-15)19-18-20(25)26-14-27-21(18)30(29-19)24(6,7)13-12-16(2)28-22(31)32-23(3,4)5;1-12-6-8-14(9-7-12)16-15-17(24)25-11-26-18(15)29(27-16)19(3,4)10-28(5)13(2)20(21,22)23;1-12-5-7-14(8-6-12)16-15-17(20)21-11-22-18(15)24(23-16)19(3,4)10-9-13(2)25;1-11-4-6-12(7-5-11)15-14-16(21)22-10-23-17(14)25(24-15)18(2,3)9-8-13(19)20;1-11-5-7-12(8-6-11)14-13-15(18)20-10-21-16(13)23(22-14)17(2,3)9-19-4/h4-12,16H,13-15H2,1-3H3,(H2,27,28,29);8-11,14H,12-13H2,1-7H3,(H2,25,26,27);6-9,11H,2,10H2,1,3-5H3,(H2,24,25,26);5-8,11H,9-10H2,1-4H3,(H2,20,21,22);4-7,10H,8-9H2,1-3H3,(H3,19,20)(H2,21,22,23);5-8,10,19H,9H2,1-4H3,(H2,18,20,21)/p+2
• InChIKey: GFMCPZIUUPWIBP-UHFFFAOYSA-P
• XLogP: 21.89
• TPSA: 541.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 32
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2301.95
LogP ≤ 5	21.89
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-azaniumylidene-4-methylpentyl]azanium;5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexane-2-thione;6-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-1-phenyl-3-sulfanylideneheptan-1-one;tert-butyl N-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-ylidene]carbamate;1-[2-methyl-1-(methylamino)propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-methyl-1-[methyl(3,3,3-trifluoroprop-1-en-2-yl)amino]propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of [4-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-azaniumylidene-4-methylpentyl]azanium;5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexane-2-thione;6-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-1-phenyl-3-sulfanylideneheptan-1-one;tert-butyl N-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-ylidene]carbamate;1-[2-methyl-1-(methylamino)propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-methyl-1-[methyl(3,3,3-trifluoroprop-1-en-2-yl)amino]propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 158240495) is [4-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-azaniumylidene-4-methylpentyl]azanium;5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexane-2-thione;6-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-1-phenyl-3-sulfanylideneheptan-1-one;tert-butyl N-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-ylidene]carbamate;1-[2-methyl-1-(methylamino)propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-methyl-1-[methyl(3,3,3-trifluoroprop-1-en-2-yl)amino]propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for [4-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-azaniumylidene-4-methylpentyl]azanium;5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexane-2-thione;6-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-1-phenyl-3-sulfanylideneheptan-1-one;tert-butyl N-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-ylidene]carbamate;1-[2-methyl-1-(methylamino)propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-methyl-1-[methyl(3,3,3-trifluoroprop-1-en-2-yl)amino]propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for [4-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-azaniumylidene-4-methylpentyl]azanium;5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexane-2-thione;6-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-1-phenyl-3-sulfanylideneheptan-1-one;tert-butyl N-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-ylidene]carbamate;1-[2-methyl-1-(methylamino)propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-methyl-1-[methyl(3,3,3-trifluoroprop-1-en-2-yl)amino]propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is C=C(N(C)CC(C)(C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc21)C(F)(F)F.CC(=S)CCC(C)(C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc21.CC(CCC(C)(C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc21)=NC(=O)OC(C)(C)C.CNCC(C)(C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc21.Cc1ccc(-c2nn(C(C)(C)CCC(=S)CC(=O)c3ccccc3)c3ncnc(N)c23)cc1.Cc1ccc(-c2nn(C(C)(C)CCC(=[NH2+])[NH3+])c3ncnc(N)c23)cc1.

What is the InChIKey of [4-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-azaniumylidene-4-methylpentyl]azanium;5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexane-2-thione;6-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-1-phenyl-3-sulfanylideneheptan-1-one;tert-butyl N-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-ylidene]carbamate;1-[2-methyl-1-(methylamino)propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-methyl-1-[methyl(3,3,3-trifluoroprop-1-en-2-yl)amino]propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is GFMCPZIUUPWIBP-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H27N5OS.C24H32N6O2.C20H23F3N6.C19H23N5S.C18H23N7.C17H22N6/c1-17-9-11-19(12-10-17)23-22-24(27)28-16-29-25(22)31(30-23)26(2,3)14-13-20(33)15-21(32)18-7-5-4-6-8-18;1-15-8-10-17(11-9-15)19-18-20(25)26-14-27-21(18)30(29-19)24(6,7)13-12-16(2)28-22(31)32-23(3,4)5;1-12-6-8-14(9-7-12)16-15-17(24)25-11-26-18(15)29(27-16)19(3,4)10-28(5)13(2)20(21,22)23;1-12-5-7-14(8-6-12)16-15-17(20)21-11-22-18(15)24(23-16)19(3,4)10-9-13(2)25;1-11-4-6-12(7-5-11)15-14-16(21)22-10-23-17(14)25(24-15)18(2,3)9-8-13(19)20;1-11-5-7-12(8-6-11)14-13-15(18)20-10-21-16(13)23(22-14)17(2,3)9-19-4/h4-12,16H,13-15H2,1-3H3,(H2,27,28,29);8-11,14H,12-13H2,1-7H3,(H2,25,26,27);6-9,11H,2,10H2,1,3-5H3,(H2,24,25,26);5-8,11H,9-10H2,1-4H3,(H2,20,21,22);4-7,10H,8-9H2,1-3H3,(H3,19,20)(H2,21,22,23);5-8,10,19H,9H2,1-4H3,(H2,18,20,21)/p+2.

What are the key properties of [4-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-azaniumylidene-4-methylpentyl]azanium;5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexane-2-thione;6-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-1-phenyl-3-sulfanylideneheptan-1-one;tert-butyl N-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-ylidene]carbamate;1-[2-methyl-1-(methylamino)propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-methyl-1-[methyl(3,3,3-trifluoroprop-1-en-2-yl)amino]propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

[4-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-azaniumylidene-4-methylpentyl]azanium;5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexane-2-thione;6-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-1-phenyl-3-sulfanylideneheptan-1-one;tert-butyl N-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-ylidene]carbamate;1-[2-methyl-1-(methylamino)propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-methyl-1-[methyl(3,3,3-trifluoroprop-1-en-2-yl)amino]propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2301.95 g/mol, XLogP of 21.89, 32 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-azaniumylidene-4-methylpentyl]azanium;5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexane-2-thione;6-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-6-methyl-1-phenyl-3-sulfanylideneheptan-1-one;tert-butyl N-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-ylidene]carbamate;1-[2-methyl-1-(methylamino)propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[2-methyl-1-[methyl(3,3,3-trifluoroprop-1-en-2-yl)amino]propan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158240495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).