N-(3-methylcyclobutyl)-1-[1-[4-methyl-2-[(6R)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide

C21H27N7O2 — CID 170362991

About N-(3-methylcyclobutyl)-1-[1-[4-methyl-2-[(6R)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide

N-(3-methylcyclobutyl)-1-[1-[4-methyl-2-[(6R)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide (PubChem CID 170362991) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-(3-methylcyclobutyl)-1-[1-[4-methyl-2-[(6R)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-methylcyclobutyl)-1-[1-[4-methyl-2-[(6R)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide
• PubChem CID: 170362991
• Molecular Formula: C21H27N7O2
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.22
• IUPAC Name: N-(3-methylcyclobutyl)-1-[1-[4-methyl-2-[(6R)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide
• SMILES: Cc1nc(N2CC3C(C2=O)[C@@H]3C)ncc1C(C)n1cc(C(=O)NC2CC(C)C2)nn1
• InChI: InChI=1S/C21H27N7O2/c1-10-5-14(6-10)24-19(29)17-9-28(26-25-17)13(4)15-7-22-21(23-12(15)3)27-8-16-11(2)18(16)20(27)30/h7,9-11,13-14,16,18H,5-6,8H2,1-4H3,(H,24,29)/t10?,11-,13?,14?,16?,18?/m1/s1
• InChIKey: XTFRRQLSIWYXPH-JWDCOPBQSA-N
• XLogP: 1.74
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-methylcyclobutyl)-1-[1-[4-methyl-2-[(6R)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide?

The IUPAC name of N-(3-methylcyclobutyl)-1-[1-[4-methyl-2-[(6R)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide (CID 170362991) is N-(3-methylcyclobutyl)-1-[1-[4-methyl-2-[(6R)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide.

What is the SMILES notation for N-(3-methylcyclobutyl)-1-[1-[4-methyl-2-[(6R)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide?

The canonical SMILES for N-(3-methylcyclobutyl)-1-[1-[4-methyl-2-[(6R)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide is Cc1nc(N2CC3C(C2=O)[C@@H]3C)ncc1C(C)n1cc(C(=O)NC2CC(C)C2)nn1.

What is the InChIKey of N-(3-methylcyclobutyl)-1-[1-[4-methyl-2-[(6R)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide?

The InChIKey is XTFRRQLSIWYXPH-JWDCOPBQSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-10-5-14(6-10)24-19(29)17-9-28(26-25-17)13(4)15-7-22-21(23-12(15)3)27-8-16-11(2)18(16)20(27)30/h7,9-11,13-14,16,18H,5-6,8H2,1-4H3,(H,24,29)/t10?,11-,13?,14?,16?,18?/m1/s1.

What are the key properties of N-(3-methylcyclobutyl)-1-[1-[4-methyl-2-[(6R)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide?

N-(3-methylcyclobutyl)-1-[1-[4-methyl-2-[(6R)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylcyclobutyl)-1-[1-[4-methyl-2-[(6R)-6-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-3-yl]pyrimidin-5-yl]ethyl]triazole-4-carboxamide is sourced from PubChem (CID 170362991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).