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

C27H26N8O3 — CID 139452604

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

4-[4-amino-1-[(1R,4R,6R)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide (PubChem CID 139452604) has the molecular formula C27H26N8O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is 4-[4-amino-1-[(1R,4R,6R)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(1R,4R,6R)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide
• PubChem CID: 139452604
• Molecular Formula: C27H26N8O3
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.21
• IUPAC Name: 4-[4-amino-1-[(1R,4R,6R)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide
• SMILES: C=CC(=O)N1C[C@@H]2C[C@@H]1[C@H](n1nc(-c3ccc(C(=O)Nc4ccccn4)cc3OC)c3c(N)ncnc31)C2
• InChI: InChI=1S/C27H26N8O3/c1-3-22(36)34-13-15-10-18(34)19(11-15)35-26-23(25(28)30-14-31-26)24(33-35)17-8-7-16(12-20(17)38-2)27(37)32-21-6-4-5-9-29-21/h3-9,12,14-15,18-19H,1,10-11,13H2,2H3,(H2,28,30,31)(H,29,32,37)/t15-,18-,19-/m1/s1
• InChIKey: FKPWWYKUIBAGGP-ATZDWAIDSA-N
• XLogP: 3.08
• TPSA: 141.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	3.08
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-[(1R,4R,6R)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[4-amino-1-[(1R,4R,6R)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide (CID 139452604) is 4-[4-amino-1-[(1R,4R,6R)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide.

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

The canonical SMILES for 4-[4-amino-1-[(1R,4R,6R)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide is C=CC(=O)N1C[C@@H]2C[C@@H]1[C@H](n1nc(-c3ccc(C(=O)Nc4ccccn4)cc3OC)c3c(N)ncnc31)C2.

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

The InChIKey is FKPWWYKUIBAGGP-ATZDWAIDSA-N. The full InChI is InChI=1S/C27H26N8O3/c1-3-22(36)34-13-15-10-18(34)19(11-15)35-26-23(25(28)30-14-31-26)24(33-35)17-8-7-16(12-20(17)38-2)27(37)32-21-6-4-5-9-29-21/h3-9,12,14-15,18-19H,1,10-11,13H2,2H3,(H2,28,30,31)(H,29,32,37)/t15-,18-,19-/m1/s1.

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

4-[4-amino-1-[(1R,4R,6R)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide has a molecular weight of 510.56 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(1R,4R,6R)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methoxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 139452604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).