N-[3-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-butan-2-ylmethanimidamide

C34H38N8O2 — CID 123631932

About N-[3-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-butan-2-ylmethanimidamide

N-[3-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-butan-2-ylmethanimidamide (PubChem CID 123631932) has the molecular formula C34H38N8O2 and a molecular weight of 590.73 g/mol. Its IUPAC name is N-[3-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-butan-2-ylmethanimidamide.

Molecular Properties

• Compound Name: N-[3-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-butan-2-ylmethanimidamide
• PubChem CID: 123631932
• Molecular Formula: C34H38N8O2
• Molecular Weight: 590.73 g/mol
• Exact Mass: 590.31
• IUPAC Name: N-[3-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-butan-2-ylmethanimidamide
• SMILES: C=C(N/C=N/C(C)CC)C(=O)N1C2CCC1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c1C(C)=O)C2
• InChI: InChI=1S/C34H38N8O2/c1-5-20(2)37-19-38-21(3)34(44)41-26-12-13-27(41)16-25(15-26)31-30(22(4)43)32(35)42-33(40-31)28(18-39-42)24-11-14-29(36-17-24)23-9-7-6-8-10-23/h6-11,14,17-20,25-27H,3,5,12-13,15-16,35H2,1-2,4H3,(H,37,38)
• InChIKey: OGCCRRSLDWADNW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 130.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.73
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-butan-2-ylmethanimidamide?

The IUPAC name of N-[3-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-butan-2-ylmethanimidamide (CID 123631932) is N-[3-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-butan-2-ylmethanimidamide.

What is the SMILES notation for N-[3-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-butan-2-ylmethanimidamide?

The canonical SMILES for N-[3-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-butan-2-ylmethanimidamide is C=C(N/C=N/C(C)CC)C(=O)N1C2CCC1CC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c1C(C)=O)C2.

What is the InChIKey of N-[3-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-butan-2-ylmethanimidamide?

The InChIKey is OGCCRRSLDWADNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O2/c1-5-20(2)37-19-38-21(3)34(44)41-26-12-13-27(41)16-25(15-26)31-30(22(4)43)32(35)42-33(40-31)28(18-39-42)24-11-14-29(36-17-24)23-9-7-6-8-10-23/h6-11,14,17-20,25-27H,3,5,12-13,15-16,35H2,1-2,4H3,(H,37,38).

What are the key properties of N-[3-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-butan-2-ylmethanimidamide?

N-[3-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-butan-2-ylmethanimidamide has a molecular weight of 590.73 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-3-oxoprop-1-en-2-yl]-N'-butan-2-ylmethanimidamide is sourced from PubChem (CID 123631932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).