acetic acid;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

C42H49BrN12O4 — CID 157218907

About acetic acid;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

acetic acid;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 (PubChem CID 157218907) has the molecular formula C42H49BrN12O4 and a molecular weight of 865.84 g/mol. Its IUPAC name is acetic acid;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.

Molecular Properties

• Compound Name: acetic acid;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
• PubChem CID: 157218907
• Molecular Formula: C42H49BrN12O4
• Molecular Weight: 865.84 g/mol
• Exact Mass: 864.32
• IUPAC Name: acetic acid;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
• SMILES: CC(=O)O.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.C16H19BrN6.C2H4O2/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;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;1-2(3)4/h4-12,15H,13-14H2,1-3H3,(H,26,31)(H2,25,27,28);4-7,9,21H,8H2,1-3H3,(H2,18,19,20);1H3,(H,3,4)
• InChIKey: XEJNIIBVTAIVMC-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 226.90 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.84
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;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?

The IUPAC name of acetic acid;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 (CID 157218907) is acetic acid;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.

What is the SMILES notation for acetic acid;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?

The canonical SMILES for acetic acid;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 is CC(=O)O.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 acetic acid;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?

The InChIKey is XEJNIIBVTAIVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2.C16H19BrN6.C2H4O2/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;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;1-2(3)4/h4-12,15H,13-14H2,1-3H3,(H,26,31)(H2,25,27,28);4-7,9,21H,8H2,1-3H3,(H2,18,19,20);1H3,(H,3,4).

What are the key properties of acetic acid;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?

acetic acid;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 has a molecular weight of 865.84 g/mol, XLogP of 7.15, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;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 is sourced from PubChem (CID 157218907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).