N-[[4-[4-amino-1-[2-[benzyl(prop-2-enoyl)amino]ethyl]-3-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]methyl]-N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide

C47H41BrN14O3 — CID 123986622

About N-[[4-[4-amino-1-[2-[benzyl(prop-2-enoyl)amino]ethyl]-3-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]methyl]-N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide

N-[[4-[4-amino-1-[2-[benzyl(prop-2-enoyl)amino]ethyl]-3-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]methyl]-N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide (PubChem CID 123986622) has the molecular formula C47H41BrN14O3 and a molecular weight of 929.84 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[2-[benzyl(prop-2-enoyl)amino]ethyl]-3-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]methyl]-N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[2-[benzyl(prop-2-enoyl)amino]ethyl]-3-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]methyl]-N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
• PubChem CID: 123986622
• Molecular Formula: C47H41BrN14O3
• Molecular Weight: 929.84 g/mol
• Exact Mass: 928.27
• IUPAC Name: N-[[4-[4-amino-1-[2-[benzyl(prop-2-enoyl)amino]ethyl]-3-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]methyl]-N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide
• SMILES: C=CC(=O)N(CCn1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21)Cc1ccc(-c2nc(N)c3c(-c4ccc5[nH]ncc5c4)nn(CCN(Cc4ccccc4)C(=O)C=C)c3n2)cc1
• InChI: InChI=1S/C47H41BrN14O3/c1-3-37(64)59(25-28-8-6-5-7-9-28)19-21-62-47-40(41(58-62)31-15-17-35-33(22-31)24-53-56-35)44(50)54-45(55-47)30-12-10-29(11-13-30)26-60(38(65)4-2)18-20-61-46-39(43(49)51-27-52-46)42(57-61)32-14-16-34(48)36(63)23-32/h3-17,22-24,27,63H,1-2,18-21,25-26H2,(H,53,56)(H2,49,51,52)(H2,50,54,55)
• InChIKey: IGXZWYAJAIKTBM-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 228.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.84
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[2-[benzyl(prop-2-enoyl)amino]ethyl]-3-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]methyl]-N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

The IUPAC name of N-[[4-[4-amino-1-[2-[benzyl(prop-2-enoyl)amino]ethyl]-3-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]methyl]-N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide (CID 123986622) is N-[[4-[4-amino-1-[2-[benzyl(prop-2-enoyl)amino]ethyl]-3-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]methyl]-N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide.

What is the SMILES notation for N-[[4-[4-amino-1-[2-[benzyl(prop-2-enoyl)amino]ethyl]-3-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]methyl]-N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

The canonical SMILES for N-[[4-[4-amino-1-[2-[benzyl(prop-2-enoyl)amino]ethyl]-3-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]methyl]-N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide is C=CC(=O)N(CCn1nc(-c2ccc(Br)c(O)c2)c2c(N)ncnc21)Cc1ccc(-c2nc(N)c3c(-c4ccc5[nH]ncc5c4)nn(CCN(Cc4ccccc4)C(=O)C=C)c3n2)cc1.

What is the InChIKey of N-[[4-[4-amino-1-[2-[benzyl(prop-2-enoyl)amino]ethyl]-3-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]methyl]-N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

The InChIKey is IGXZWYAJAIKTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41BrN14O3/c1-3-37(64)59(25-28-8-6-5-7-9-28)19-21-62-47-40(41(58-62)31-15-17-35-33(22-31)24-53-56-35)44(50)54-45(55-47)30-12-10-29(11-13-30)26-60(38(65)4-2)18-20-61-46-39(43(49)51-27-52-46)42(57-61)32-14-16-34(48)36(63)23-32/h3-17,22-24,27,63H,1-2,18-21,25-26H2,(H,53,56)(H2,49,51,52)(H2,50,54,55).

What are the key properties of N-[[4-[4-amino-1-[2-[benzyl(prop-2-enoyl)amino]ethyl]-3-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]methyl]-N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide?

N-[[4-[4-amino-1-[2-[benzyl(prop-2-enoyl)amino]ethyl]-3-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]methyl]-N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide has a molecular weight of 929.84 g/mol, XLogP of 6.91, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[2-[benzyl(prop-2-enoyl)amino]ethyl]-3-(1H-indazol-5-yl)pyrazolo[3,4-d]pyrimidin-6-yl]phenyl]methyl]-N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 123986622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).