3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(pyridin-2-ylmethyl)prop-2-ynamide

C22H22N8O2 — CID 141496692

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

3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(pyridin-2-ylmethyl)prop-2-ynamide (PubChem CID 141496692) has the molecular formula C22H22N8O2 and a molecular weight of 430.47 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-(pyridin-2-ylmethyl)prop-2-ynamide.

Molecular Properties

• Compound Name: 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(pyridin-2-ylmethyl)prop-2-ynamide
• PubChem CID: 141496692
• Molecular Formula: C22H22N8O2
• Molecular Weight: 430.47 g/mol
• Exact Mass: 430.19
• IUPAC Name: 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(pyridin-2-ylmethyl)prop-2-ynamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(C#CC(=O)NCc3ccccn3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C22H22N8O2/c1-2-19(32)29-11-5-7-16(13-29)30-22-20(21(23)26-14-27-22)17(28-30)8-9-18(31)25-12-15-6-3-4-10-24-15/h2-4,6,10,14,16H,1,5,7,11-13H2,(H,25,31)(H2,23,26,27)/t16-/m1/s1
• InChIKey: XGMRYHRXSJKUBC-MRXNPFEDSA-N
• XLogP: 0.82
• TPSA: 131.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.47
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-(pyridin-2-ylmethyl)prop-2-ynamide?

The IUPAC name of 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(pyridin-2-ylmethyl)prop-2-ynamide (CID 141496692) is 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(pyridin-2-ylmethyl)prop-2-ynamide.

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-(pyridin-2-ylmethyl)prop-2-ynamide?

The canonical SMILES for 3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(pyridin-2-ylmethyl)prop-2-ynamide is C=CC(=O)N1CCC[C@@H](n2nc(C#CC(=O)NCc3ccccn3)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-(pyridin-2-ylmethyl)prop-2-ynamide?

The InChIKey is XGMRYHRXSJKUBC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22N8O2/c1-2-19(32)29-11-5-7-16(13-29)30-22-20(21(23)26-14-27-22)17(28-30)8-9-18(31)25-12-15-6-3-4-10-24-15/h2-4,6,10,14,16H,1,5,7,11-13H2,(H,25,31)(H2,23,26,27)/t16-/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-(pyridin-2-ylmethyl)prop-2-ynamide?

3-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(pyridin-2-ylmethyl)prop-2-ynamide has a molecular weight of 430.47 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-(pyridin-2-ylmethyl)prop-2-ynamide is sourced from PubChem (CID 141496692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).