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

C25H29N7O2 — CID 139349824

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

6-(azetidin-1-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide (PubChem CID 139349824) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 6-(azetidin-1-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-(azetidin-1-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide
• PubChem CID: 139349824
• Molecular Formula: C25H29N7O2
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.24
• IUPAC Name: 6-(azetidin-1-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(CN4CCC4)nc(C4CC4)n3)c2)COC1
• InChI: InChI=1S/C25H29N7O2/c1-31-16-26-30-22(31)12-25(14-34-15-25)18-4-2-5-19(10-18)28-24(33)21-11-20(13-32-8-3-9-32)27-23(29-21)17-6-7-17/h2,4-5,10-11,16-17H,3,6-9,12-15H2,1H3,(H,28,33)
• InChIKey: AFZGIWNMLPDERM-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-1-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-(azetidin-1-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide (CID 139349824) is 6-(azetidin-1-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-(azetidin-1-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-(azetidin-1-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(CN4CCC4)nc(C4CC4)n3)c2)COC1.

What is the InChIKey of 6-(azetidin-1-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 AFZGIWNMLPDERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-31-16-26-30-22(31)12-25(14-34-15-25)18-4-2-5-19(10-18)28-24(33)21-11-20(13-32-8-3-9-32)27-23(29-21)17-6-7-17/h2,4-5,10-11,16-17H,3,6-9,12-15H2,1H3,(H,28,33).

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

6-(azetidin-1-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 459.55 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(azetidin-1-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 139349824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).