4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine

C25H26F2N10 — CID 177157340

About 4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine

4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine (PubChem CID 177157340) has the molecular formula C25H26F2N10 and a molecular weight of 504.55 g/mol. Its IUPAC name is 4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
• PubChem CID: 177157340
• Molecular Formula: C25H26F2N10
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.23
• IUPAC Name: 4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
• SMILES: Cn1nc(-c2ccc(N3CCC(N4CC(F)(F)C4)C3)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1
• InChI: InChI=1S/C25H26F2N10/c1-35-24(31-18-5-2-16(3-6-18)20-8-10-29-23(28)32-20)33-22(34-35)17-4-7-21(30-12-17)36-11-9-19(13-36)37-14-25(26,27)15-37/h2-8,10,12,19H,9,11,13-15H2,1H3,(H2,28,29,32)(H,31,33,34)
• InChIKey: SVVPQFSMOGMEJP-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 113.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine?

The IUPAC name of 4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine (CID 177157340) is 4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine is Cn1nc(-c2ccc(N3CCC(N4CC(F)(F)C4)C3)nc2)nc1Nc1ccc(-c2ccnc(N)n2)cc1.

What is the InChIKey of 4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine?

The InChIKey is SVVPQFSMOGMEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N10/c1-35-24(31-18-5-2-16(3-6-18)20-8-10-29-23(28)32-20)33-22(34-35)17-4-7-21(30-12-17)36-11-9-19(13-36)37-14-25(26,27)15-37/h2-8,10,12,19H,9,11,13-15H2,1H3,(H2,28,29,32)(H,31,33,34).

What are the key properties of 4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine?

4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine has a molecular weight of 504.55 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-[6-[3-(3,3-difluoroazetidin-1-yl)pyrrolidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 177157340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).