6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide

C28H33N7O2 — CID 164869460

About 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide

6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide (PubChem CID 164869460) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide
• PubChem CID: 164869460
• Molecular Formula: C28H33N7O2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.27
• IUPAC Name: 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide
• SMILES: Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CCC5(CC5)C4)nc(C4CC4)n3)c2)COC1
• InChI: InChI=1S/C28H33N7O2/c1-34-18-29-33-24(34)13-28(16-37-17-28)20-3-2-4-21(11-20)31-26(36)23-12-22(30-25(32-23)19-5-6-19)14-35-10-9-27(15-35)7-8-27/h2-4,11-12,18-19H,5-10,13-17H2,1H3,(H,31,36)
• InChIKey: DKWFIYUTXMYODP-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide (CID 164869460) is 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide?

The canonical SMILES for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide is Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CN4CCC5(CC5)C4)nc(C4CC4)n3)c2)COC1.

What is the InChIKey of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide?

The InChIKey is DKWFIYUTXMYODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-34-18-29-33-24(34)13-28(16-37-17-28)20-3-2-4-21(11-20)31-26(36)23-12-22(30-25(32-23)19-5-6-19)14-35-10-9-27(15-35)7-8-27/h2-4,11-12,18-19H,5-10,13-17H2,1H3,(H,31,36).

What are the key properties of 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide?

6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 164869460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).