4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide

C29H31N9O2 — CID 142732213

About 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide

4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide (PubChem CID 142732213) has the molecular formula C29H31N9O2 and a molecular weight of 537.63 g/mol. Its IUPAC name is 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 142732213
• Molecular Formula: C29H31N9O2
• Molecular Weight: 537.63 g/mol
• Exact Mass: 537.26
• IUPAC Name: 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
• SMILES: CN(CC=CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc32)C1)C1CC1
• InChI: InChI=1S/C29H31N9O2/c1-36(21-11-12-21)15-4-6-24(39)37-16-13-22(17-37)38-28-25(27(30)32-18-33-28)26(35-38)19-7-9-20(10-8-19)29(40)34-23-5-2-3-14-31-23/h2-10,14,18,21-22H,11-13,15-17H2,1H3,(H2,30,32,33)(H,31,34,40)
• InChIKey: NDDGNMAFAAGVMV-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 135.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.63
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide (CID 142732213) is 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide is CN(CC=CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc32)C1)C1CC1.

What is the InChIKey of 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is NDDGNMAFAAGVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O2/c1-36(21-11-12-21)15-4-6-24(39)37-16-13-22(17-37)38-28-25(27(30)32-18-33-28)26(35-38)19-7-9-20(10-8-19)29(40)34-23-5-2-3-14-31-23/h2-10,14,18,21-22H,11-13,15-17H2,1H3,(H2,30,32,33)(H,31,34,40).

What are the key properties of 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide?

4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 537.63 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 142732213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).