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

C30H26FN9O2 — CID 157217086

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

4-[4-amino-1-[(1R,4R)-2-(3-cyclopropyl-2-isocyanoprop-2-enoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide (PubChem CID 157217086) has the molecular formula C30H26FN9O2 and a molecular weight of 563.60 g/mol. Its IUPAC name is 4-[4-amino-1-[(1R,4R)-2-(3-cyclopropyl-2-isocyanoprop-2-enoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(1R,4R)-2-(3-cyclopropyl-2-isocyanoprop-2-enoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide
• PubChem CID: 157217086
• Molecular Formula: C30H26FN9O2
• Molecular Weight: 563.60 g/mol
• Exact Mass: 563.22
• IUPAC Name: 4-[4-amino-1-[(1R,4R)-2-(3-cyclopropyl-2-isocyanoprop-2-enoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide
• SMILES: [C-]#[N+]C(=CC1CC1)C(=O)N1C[C@H]2CC(n3nc(-c4ccc(C(=O)Nc5ccccn5)cc4F)c4c(N)ncnc43)[C@H]1C2
• InChI: InChI=1S/C30H26FN9O2/c1-33-21(10-16-5-6-16)30(42)39-14-17-11-22(39)23(12-17)40-28-25(27(32)35-15-36-28)26(38-40)19-8-7-18(13-20(19)31)29(41)37-24-4-2-3-9-34-24/h2-4,7-10,13,15-17,22-23H,5-6,11-12,14H2,(H2,32,35,36)(H,34,37,41)/t17-,22-,23?/m1/s1
• InChIKey: ASNVNUWQEDZGDZ-SHVQYXQLSA-N
• XLogP: 4.24
• TPSA: 136.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.60
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(1R,4R)-2-(3-cyclopropyl-2-isocyanoprop-2-enoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[4-amino-1-[(1R,4R)-2-(3-cyclopropyl-2-isocyanoprop-2-enoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide (CID 157217086) is 4-[4-amino-1-[(1R,4R)-2-(3-cyclopropyl-2-isocyanoprop-2-enoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide.

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

The canonical SMILES for 4-[4-amino-1-[(1R,4R)-2-(3-cyclopropyl-2-isocyanoprop-2-enoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide is [C-]#[N+]C(=CC1CC1)C(=O)N1C[C@H]2CC(n3nc(-c4ccc(C(=O)Nc5ccccn5)cc4F)c4c(N)ncnc43)[C@H]1C2.

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

The InChIKey is ASNVNUWQEDZGDZ-SHVQYXQLSA-N. The full InChI is InChI=1S/C30H26FN9O2/c1-33-21(10-16-5-6-16)30(42)39-14-17-11-22(39)23(12-17)40-28-25(27(32)35-15-36-28)26(38-40)19-8-7-18(13-20(19)31)29(41)37-24-4-2-3-9-34-24/h2-4,7-10,13,15-17,22-23H,5-6,11-12,14H2,(H2,32,35,36)(H,34,37,41)/t17-,22-,23?/m1/s1.

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

4-[4-amino-1-[(1R,4R)-2-(3-cyclopropyl-2-isocyanoprop-2-enoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide has a molecular weight of 563.60 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(1R,4R)-2-(3-cyclopropyl-2-isocyanoprop-2-enoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-fluoro-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 157217086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).