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(3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol

C25H32FN7O2 — CID 166546572

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
SMILESC[C@H](CO)c1ncc(N2CC[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C25H32FN7O2/c1-15(13-34)23-17-10-22(28-11-18(17)19(12-29-23)33-9-5-16(33)2)30-21-4-7-27-24(31-21)32-8-6-20(35)25(3,26)14-32/h4,7,10-12,15-16,20,34-35H,5-6,8-9,13-14H2,1-3H3,(H,27,28,30,31)/t15-,16-,20-,25+/m1/s1
InChIKeyVRLDBSZCZWZUEQ-JMCYIDEKSA-N
MW481.58 g/mol
LogP3.16
Rot. Bonds6

About (3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol

(3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol (PubChem CID 166546572) has the molecular formula C25H32FN7O2 and a molecular weight of 481.58 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
PubChem CID166546572
Molecular FormulaC25H32FN7O2
Molecular Weight481.58 g/mol
Exact Mass481.26
IUPAC Name(3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
SMILESC[C@H](CO)c1ncc(N2CC[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C25H32FN7O2/c1-15(13-34)23-17-10-22(28-11-18(17)19(12-29-23)33-9-5-16(33)2)30-21-4-7-27-24(31-21)32-8-6-20(35)25(3,26)14-32/h4,7,10-12,15-16,20,34-35H,5-6,8-9,13-14H2,1-3H3,(H,27,28,30,31)/t15-,16-,20-,25+/m1/s1
InChIKeyVRLDBSZCZWZUEQ-JMCYIDEKSA-N
XLogP3.16
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol?
The IUPAC name of (3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol (CID 166546572) is (3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol?
The canonical SMILES for (3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol is C[C@H](CO)c1ncc(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-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol?
The InChIKey is VRLDBSZCZWZUEQ-JMCYIDEKSA-N. The full InChI is InChI=1S/C25H32FN7O2/c1-15(13-34)23-17-10-22(28-11-18(17)19(12-29-23)33-9-5-16(33)2)30-21-4-7-27-24(31-21)32-8-6-20(35)25(3,26)14-32/h4,7,10-12,15-16,20,34-35H,5-6,8-9,13-14H2,1-3H3,(H,27,28,30,31)/t15-,16-,20-,25+/m1/s1.
What are the key properties of (3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol?
(3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol has a molecular weight of 481.58 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-1-[4-[[5-[(2S)-1-hydroxypropan-2-yl]-8-[(2R)-2-methylazetidin-1-yl]-2,6-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol is sourced from PubChem (CID 166546572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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