4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide

C26H24N8O2 — CID 142741834

About 4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide

4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide (PubChem CID 142741834) has the molecular formula C26H24N8O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 142741834
• Molecular Formula: C26H24N8O2
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.20
• IUPAC Name: 4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
• SMILES: C=CC(=O)N1C[C@@H]2C[C@H]1[C@@H](n1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc31)C2
• InChI: InChI=1S/C26H24N8O2/c1-2-21(35)33-13-15-11-18(33)19(12-15)34-25-22(24(27)29-14-30-25)23(32-34)16-6-8-17(9-7-16)26(36)31-20-5-3-4-10-28-20/h2-10,14-15,18-19H,1,11-13H2,(H2,27,29,30)(H,28,31,36)/t15-,18+,19+/m1/s1
• InChIKey: NTODHLPXUIDANS-MNEFBYGVSA-N
• XLogP: 3.07
• TPSA: 131.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide (CID 142741834) is 4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1C[C@@H]2C[C@H]1[C@@H](n1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc31)C2.

What is the InChIKey of 4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is NTODHLPXUIDANS-MNEFBYGVSA-N. The full InChI is InChI=1S/C26H24N8O2/c1-2-21(35)33-13-15-11-18(33)19(12-15)34-25-22(24(27)29-14-30-25)23(32-34)16-6-8-17(9-7-16)26(36)31-20-5-3-4-10-28-20/h2-10,14-15,18-19H,1,11-13H2,(H2,27,29,30)(H,28,31,36)/t15-,18+,19+/m1/s1.

What are the key properties of 4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide?

4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 480.53 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(1S,4R,6S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 142741834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).