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

C26H29F2N7O2 — CID 170429984

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

2-cyclopropyl-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-N-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide (PubChem CID 170429984) has the molecular formula C26H29F2N7O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is 2-cyclopropyl-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-N-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 2-cyclopropyl-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-N-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide
• PubChem CID: 170429984
• Molecular Formula: C26H29F2N7O2
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.24
• IUPAC Name: 2-cyclopropyl-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-N-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide
• SMILES: Cn1cnnc1C(F)C1(c2cccc(NC(=O)c3cc(CN4CC(C)(F)C4)nc(C4CC4)n3)c2)COC1
• InChI: InChI=1S/C26H29F2N7O2/c1-25(28)11-35(12-25)10-19-9-20(32-22(30-19)16-6-7-16)24(36)31-18-5-3-4-17(8-18)26(13-37-14-26)21(27)23-33-29-15-34(23)2/h3-5,8-9,15-16,21H,6-7,10-14H2,1-2H3,(H,31,36)
• InChIKey: YNZKORFXUFIALE-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-N-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide?

The IUPAC name of 2-cyclopropyl-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-N-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide (CID 170429984) is 2-cyclopropyl-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-N-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide.

What is the SMILES notation for 2-cyclopropyl-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-N-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide?

The canonical SMILES for 2-cyclopropyl-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-N-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide is Cn1cnnc1C(F)C1(c2cccc(NC(=O)c3cc(CN4CC(C)(F)C4)nc(C4CC4)n3)c2)COC1.

What is the InChIKey of 2-cyclopropyl-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-N-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide?

The InChIKey is YNZKORFXUFIALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O2/c1-25(28)11-35(12-25)10-19-9-20(32-22(30-19)16-6-7-16)24(36)31-18-5-3-4-17(8-18)26(13-37-14-26)21(27)23-33-29-15-34(23)2/h3-5,8-9,15-16,21H,6-7,10-14H2,1-2H3,(H,31,36).

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

2-cyclopropyl-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-N-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-N-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 170429984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).