2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol

C25H29FN6O — CID 156518972

About 2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol

2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol (PubChem CID 156518972) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
• PubChem CID: 156518972
• Molecular Formula: C25H29FN6O
• Molecular Weight: 448.55 g/mol
• Exact Mass: 448.24
• IUPAC Name: 2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol
• SMILES: C/N=C/C1(c2cc(F)c3cnn(-c4cc(N5CC6(C(C)(C)O)CC5C6)ncn4)c3c2)CCC1
• InChI: InChI=1S/C25H29FN6O/c1-23(2,33)25-10-17(11-25)31(14-25)21-9-22(29-15-28-21)32-20-8-16(7-19(26)18(20)12-30-32)24(13-27-3)5-4-6-24/h7-9,12-13,15,17,33H,4-6,10-11,14H2,1-3H3/b27-13+
• InChIKey: TYWOMOGBHVJLLI-UVHMKAGCSA-N
• XLogP: 3.82
• TPSA: 79.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.55
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol?

The IUPAC name of 2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol (CID 156518972) is 2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol.

What is the SMILES notation for 2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol?

The canonical SMILES for 2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol is C/N=C/C1(c2cc(F)c3cnn(-c4cc(N5CC6(C(C)(C)O)CC5C6)ncn4)c3c2)CCC1.

What is the InChIKey of 2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol?

The InChIKey is TYWOMOGBHVJLLI-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-23(2,33)25-10-17(11-25)31(14-25)21-9-22(29-15-28-21)32-20-8-16(7-19(26)18(20)12-30-32)24(13-27-3)5-4-6-24/h7-9,12-13,15,17,33H,4-6,10-11,14H2,1-3H3/b27-13+.

What are the key properties of 2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol?

2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol has a molecular weight of 448.55 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[6-[4-fluoro-6-[1-(methyliminomethyl)cyclobutyl]indazol-1-yl]pyrimidin-4-yl]-2-azabicyclo[2.1.1]hexan-4-yl]propan-2-ol is sourced from PubChem (CID 156518972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).