3-[4-amino-1-[2-[benzoyl(prop-2-enoyl)amino]ethyl]-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-yl]-N-[2-[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-prop-2-enoylbenzamide

C43H36FN15O5 — CID 137156323

About 3-[4-amino-1-[2-[benzoyl(prop-2-enoyl)amino]ethyl]-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-yl]-N-[2-[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-prop-2-enoylbenzamide

3-[4-amino-1-[2-[benzoyl(prop-2-enoyl)amino]ethyl]-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-yl]-N-[2-[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-prop-2-enoylbenzamide (PubChem CID 137156323) has the molecular formula C43H36FN15O5 and a molecular weight of 861.86 g/mol. Its IUPAC name is 3-[4-amino-1-[2-[benzoyl(prop-2-enoyl)amino]ethyl]-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-yl]-N-[2-[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-prop-2-enoylbenzamide.

Molecular Properties

• Compound Name: 3-[4-amino-1-[2-[benzoyl(prop-2-enoyl)amino]ethyl]-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-yl]-N-[2-[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-prop-2-enoylbenzamide
• PubChem CID: 137156323
• Molecular Formula: C43H36FN15O5
• Molecular Weight: 861.86 g/mol
• Exact Mass: 861.30
• IUPAC Name: 3-[4-amino-1-[2-[benzoyl(prop-2-enoyl)amino]ethyl]-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-yl]-N-[2-[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-prop-2-enoylbenzamide
• SMILES: C=CC(=O)N(CCn1nc(-c2cn[nH]c2)c2c(N)ncnc21)C(=O)c1cccc(-c2nc(N)c3c(-c4cnc(OC)c(F)c4)nn(CCN(C(=O)C=C)C(=O)c4ccccc4)c3n2)c1
• InChI: InChI=1S/C43H36FN15O5/c1-4-30(60)56(42(62)24-10-7-6-8-11-24)15-17-59-40-33(34(54-59)27-19-29(44)41(64-3)47-20-27)37(46)52-38(53-40)25-12-9-13-26(18-25)43(63)57(31(61)5-2)14-16-58-39-32(36(45)48-23-49-39)35(55-58)28-21-50-51-22-28/h4-13,18-23H,1-2,14-17H2,3H3,(H,50,51)(H2,45,48,49)(H2,46,52,53)
• InChIKey: RZLYRSMYDZWFOM-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 264.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.86
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[2-[benzoyl(prop-2-enoyl)amino]ethyl]-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-yl]-N-[2-[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-prop-2-enoylbenzamide?

The IUPAC name of 3-[4-amino-1-[2-[benzoyl(prop-2-enoyl)amino]ethyl]-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-yl]-N-[2-[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-prop-2-enoylbenzamide (CID 137156323) is 3-[4-amino-1-[2-[benzoyl(prop-2-enoyl)amino]ethyl]-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-yl]-N-[2-[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-prop-2-enoylbenzamide.

What is the SMILES notation for 3-[4-amino-1-[2-[benzoyl(prop-2-enoyl)amino]ethyl]-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-yl]-N-[2-[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-prop-2-enoylbenzamide?

The canonical SMILES for 3-[4-amino-1-[2-[benzoyl(prop-2-enoyl)amino]ethyl]-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-yl]-N-[2-[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-prop-2-enoylbenzamide is C=CC(=O)N(CCn1nc(-c2cn[nH]c2)c2c(N)ncnc21)C(=O)c1cccc(-c2nc(N)c3c(-c4cnc(OC)c(F)c4)nn(CCN(C(=O)C=C)C(=O)c4ccccc4)c3n2)c1.

What is the InChIKey of 3-[4-amino-1-[2-[benzoyl(prop-2-enoyl)amino]ethyl]-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-yl]-N-[2-[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-prop-2-enoylbenzamide?

The InChIKey is RZLYRSMYDZWFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36FN15O5/c1-4-30(60)56(42(62)24-10-7-6-8-11-24)15-17-59-40-33(34(54-59)27-19-29(44)41(64-3)47-20-27)37(46)52-38(53-40)25-12-9-13-26(18-25)43(63)57(31(61)5-2)14-16-58-39-32(36(45)48-23-49-39)35(55-58)28-21-50-51-22-28/h4-13,18-23H,1-2,14-17H2,3H3,(H,50,51)(H2,45,48,49)(H2,46,52,53).

What are the key properties of 3-[4-amino-1-[2-[benzoyl(prop-2-enoyl)amino]ethyl]-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-yl]-N-[2-[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-prop-2-enoylbenzamide?

3-[4-amino-1-[2-[benzoyl(prop-2-enoyl)amino]ethyl]-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-yl]-N-[2-[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-prop-2-enoylbenzamide has a molecular weight of 861.86 g/mol, XLogP of 4.11, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[2-[benzoyl(prop-2-enoyl)amino]ethyl]-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-yl]-N-[2-[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-prop-2-enoylbenzamide is sourced from PubChem (CID 137156323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).