3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pentan-3-ylbenzamide

C25H31N7O2 — CID 71451982

About 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pentan-3-ylbenzamide

3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pentan-3-ylbenzamide (PubChem CID 71451982) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pentan-3-ylbenzamide.

Molecular Properties

• Compound Name: 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pentan-3-ylbenzamide
• PubChem CID: 71451982
• Molecular Formula: C25H31N7O2
• Molecular Weight: 461.57 g/mol
• Exact Mass: 461.25
• IUPAC Name: 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pentan-3-ylbenzamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NC(CC)CC)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C25H31N7O2/c1-4-18(5-2)29-25(34)17-10-7-9-16(13-17)22-21-23(26)27-15-28-24(21)32(30-22)19-11-8-12-31(14-19)20(33)6-3/h6-7,9-10,13,15,18-19H,3-5,8,11-12,14H2,1-2H3,(H,29,34)(H2,26,27,28)/t19-/m1/s1
• InChIKey: DNBJJRYSPWOTLC-LJQANCHMSA-N
• XLogP: 3.34
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.57
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pentan-3-ylbenzamide?

The IUPAC name of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pentan-3-ylbenzamide (CID 71451982) is 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pentan-3-ylbenzamide.

What is the SMILES notation for 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pentan-3-ylbenzamide?

The canonical SMILES for 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pentan-3-ylbenzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)NC(CC)CC)c3)c3c(N)ncnc32)C1.

What is the InChIKey of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pentan-3-ylbenzamide?

The InChIKey is DNBJJRYSPWOTLC-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-4-18(5-2)29-25(34)17-10-7-9-16(13-17)22-21-23(26)27-15-28-24(21)32(30-22)19-11-8-12-31(14-19)20(33)6-3/h6-7,9-10,13,15,18-19H,3-5,8,11-12,14H2,1-2H3,(H,29,34)(H2,26,27,28)/t19-/m1/s1.

What are the key properties of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pentan-3-ylbenzamide?

3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pentan-3-ylbenzamide has a molecular weight of 461.57 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pentan-3-ylbenzamide is sourced from PubChem (CID 71451982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).