bis(5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-one);benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate;1-[1-(bromoamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(dimethylamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

C96H115BrN28O4 — CID 158357243

About bis(5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-one);benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate;1-[1-(bromoamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(dimethylamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

bis(5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-one);benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate;1-[1-(bromoamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(dimethylamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 158357243) has the molecular formula C96H115BrN28O4 and a molecular weight of 1805.07 g/mol. Its IUPAC name is bis(5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-one);benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate;1-[1-(bromoamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(dimethylamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: bis(5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-one);benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate;1-[1-(bromoamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(dimethylamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 158357243
• Molecular Formula: C96H115BrN28O4
• Molecular Weight: 1805.07 g/mol
• Exact Mass: 1802.88
• IUPAC Name: bis(5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-one);benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate;1-[1-(bromoamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(dimethylamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(=O)CCC(C)(C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc21.CC(=O)CCC(C)(C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc21.Cc1ccc(-c2nn(C(C)(C)CN(C)C)c3ncnc(N)c23)cc1.Cc1ccc(-c2nn(C(C)(C)CNBr)c3ncnc(N)c23)cc1.Cc1ccc(-c2nn(C(C)(C)CNC(=O)OCc3ccccc3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C24H26N6O2.2C19H23N5O.C18H24N6.C16H19BrN6/c1-16-9-11-18(12-10-16)20-19-21(25)27-15-28-22(19)30(29-20)24(2,3)14-26-23(31)32-13-17-7-5-4-6-8-17;2*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;1-12-6-8-13(9-7-12)15-14-16(19)20-11-21-17(14)24(22-15)18(2,3)10-23(4)5;1-10-4-6-11(7-5-10)13-12-14(18)19-9-20-15(12)23(22-13)16(2,3)8-21-17/h4-12,15H,13-14H2,1-3H3,(H,26,31)(H2,25,27,28);2*5-8,11H,9-10H2,1-4H3,(H2,20,21,22);6-9,11H,10H2,1-5H3,(H2,19,20,21);4-7,9,21H,8H2,1-3H3,(H2,18,19,20)
• InChIKey: GTAKEMMROKIUST-UHFFFAOYSA-N
• XLogP: 16.72
• TPSA: 435.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1805.07
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-one);benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate;1-[1-(bromoamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(dimethylamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of bis(5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-one);benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate;1-[1-(bromoamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(dimethylamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 158357243) is bis(5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-one);benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate;1-[1-(bromoamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(dimethylamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for bis(5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-one);benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate;1-[1-(bromoamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(dimethylamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for bis(5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-one);benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate;1-[1-(bromoamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(dimethylamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is CC(=O)CCC(C)(C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc21.CC(=O)CCC(C)(C)n1nc(-c2ccc(C)cc2)c2c(N)ncnc21.Cc1ccc(-c2nn(C(C)(C)CN(C)C)c3ncnc(N)c23)cc1.Cc1ccc(-c2nn(C(C)(C)CNBr)c3ncnc(N)c23)cc1.Cc1ccc(-c2nn(C(C)(C)CNC(=O)OCc3ccccc3)c3ncnc(N)c23)cc1.

What is the InChIKey of bis(5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-one);benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate;1-[1-(bromoamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(dimethylamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is GTAKEMMROKIUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2.2C19H23N5O.C18H24N6.C16H19BrN6/c1-16-9-11-18(12-10-16)20-19-21(25)27-15-28-22(19)30(29-20)24(2,3)14-26-23(31)32-13-17-7-5-4-6-8-17;2*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;1-12-6-8-13(9-7-12)15-14-16(19)20-11-21-17(14)24(22-15)18(2,3)10-23(4)5;1-10-4-6-11(7-5-10)13-12-14(18)19-9-20-15(12)23(22-13)16(2,3)8-21-17/h4-12,15H,13-14H2,1-3H3,(H,26,31)(H2,25,27,28);2*5-8,11H,9-10H2,1-4H3,(H2,20,21,22);6-9,11H,10H2,1-5H3,(H2,19,20,21);4-7,9,21H,8H2,1-3H3,(H2,18,19,20).

What are the key properties of bis(5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-one);benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate;1-[1-(bromoamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(dimethylamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine?

bis(5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-one);benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate;1-[1-(bromoamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(dimethylamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1805.07 g/mol, XLogP of 16.72, 24 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methylhexan-2-one);benzyl N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]carbamate;1-[1-(bromoamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-[1-(dimethylamino)-2-methylpropan-2-yl]-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 158357243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).