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

C25H30FN7O2 — CID 166547338

IUPAC(3S,4R)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-[(3R)-oxolan-3-yl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESC[C@@H]1CCN1c1ncc([C@H]2CCOC2)c2cc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)ncc12
InChIInChI=1S/C25H30FN7O2/c1-15-3-8-33(15)24-19-12-28-23(10-17(19)18(11-29-24)16-5-9-35-14-16)30-22-2-6-27-25(31-22)32-7-4-21(34)20(26)13-32/h2,6,10-12,15-16,20-21,34H,3-5,7-9,13-14H2,1H3,(H,27,28,30,31)/t15-,16+,20+,21-/m1/s1
InChIKeyJPGBABJMHJBDTD-QMKUDKLTSA-N
MW479.56 g/mol
LogP3.17
Rot. Bonds5

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

(3S,4R)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-[(3R)-oxolan-3-yl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 166547338) has the molecular formula C25H30FN7O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-[(3R)-oxolan-3-yl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-[(3R)-oxolan-3-yl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
PubChem CID166547338
Molecular FormulaC25H30FN7O2
Molecular Weight479.56 g/mol
Exact Mass479.24
IUPAC Name(3S,4R)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-[(3R)-oxolan-3-yl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESC[C@@H]1CCN1c1ncc([C@H]2CCOC2)c2cc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)ncc12
InChIInChI=1S/C25H30FN7O2/c1-15-3-8-33(15)24-19-12-28-23(10-17(19)18(11-29-24)16-5-9-35-14-16)30-22-2-6-27-25(31-22)32-7-4-21(34)20(26)13-32/h2,6,10-12,15-16,20-21,34H,3-5,7-9,13-14H2,1H3,(H,27,28,30,31)/t15-,16+,20+,21-/m1/s1
InChIKeyJPGBABJMHJBDTD-QMKUDKLTSA-N
XLogP3.17
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-[(3R)-oxolan-3-yl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-[(3R)-oxolan-3-yl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of (3S,4R)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-[(3R)-oxolan-3-yl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 166547338) is (3S,4R)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-[(3R)-oxolan-3-yl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-[(3R)-oxolan-3-yl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for (3S,4R)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-[(3R)-oxolan-3-yl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is C[C@@H]1CCN1c1ncc([C@H]2CCOC2)c2cc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)ncc12.
What is the InChIKey of (3S,4R)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-[(3R)-oxolan-3-yl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is JPGBABJMHJBDTD-QMKUDKLTSA-N. The full InChI is InChI=1S/C25H30FN7O2/c1-15-3-8-33(15)24-19-12-28-23(10-17(19)18(11-29-24)16-5-9-35-14-16)30-22-2-6-27-25(31-22)32-7-4-21(34)20(26)13-32/h2,6,10-12,15-16,20-21,34H,3-5,7-9,13-14H2,1H3,(H,27,28,30,31)/t15-,16+,20+,21-/m1/s1.
What are the key properties of (3S,4R)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-[(3R)-oxolan-3-yl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
(3S,4R)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-[(3R)-oxolan-3-yl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 479.56 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-1-[4-[[8-[(2R)-2-methylazetidin-1-yl]-5-[(3R)-oxolan-3-yl]-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 166547338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).