(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

C25H32FN7O — CID 166546917

About (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol

(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 166546917) has the molecular formula C25H32FN7O and a molecular weight of 465.58 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

• Compound Name: (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
• PubChem CID: 166546917
• Molecular Formula: C25H32FN7O
• Molecular Weight: 465.58 g/mol
• Exact Mass: 465.27
• IUPAC Name: (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
• SMILES: CC(C)c1cnc(N2CC[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
• InChI: InChI=1S/C25H32FN7O/c1-15(2)18-12-29-23(33-10-6-16(33)3)19-13-28-22(11-17(18)19)30-21-5-8-27-24(31-21)32-9-7-20(34)25(4,26)14-32/h5,8,11-13,15-16,20,34H,6-7,9-10,14H2,1-4H3,(H,27,28,30,31)/t16-,20-,25+/m1/s1
• InChIKey: LUEQIDIGIGWGLR-YNSGVOSJSA-N
• XLogP: 4.18
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.58
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The IUPAC name of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 166546917) is (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

What is the SMILES notation for (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The canonical SMILES for (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is CC(C)c1cnc(N2CC[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12.

What is the InChIKey of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

The InChIKey is LUEQIDIGIGWGLR-YNSGVOSJSA-N. The full InChI is InChI=1S/C25H32FN7O/c1-15(2)18-12-29-23(33-10-6-16(33)3)19-13-28-22(11-17(18)19)30-21-5-8-27-24(31-21)32-9-7-20(34)25(4,26)14-32/h5,8,11-13,15-16,20,34H,6-7,9-10,14H2,1-4H3,(H,27,28,30,31)/t16-,20-,25+/m1/s1.

What are the key properties of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?

(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 465.58 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 166546917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).