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

C25H32FN7O2 — CID 166547276

IUPAC(3S,4R)-3-fluoro-1-[4-[[8-(3-methoxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
SMILESCOC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1
InChIInChI=1S/C25H32FN7O2/c1-15(2)18-10-29-23(33-12-16(13-33)35-4)19-11-28-22(9-17(18)19)30-21-5-7-27-24(31-21)32-8-6-20(34)25(3,26)14-32/h5,7,9-11,15-16,20,34H,6,8,12-14H2,1-4H3,(H,27,28,30,31)/t20-,25+/m1/s1
InChIKeyUPHDUFXIMWSSFT-NLFFAJNJSA-N
MW481.58 g/mol
LogP3.42
Rot. Bonds6

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

(3S,4R)-3-fluoro-1-[4-[[8-(3-methoxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol (PubChem CID 166547276) has the molecular formula C25H32FN7O2 and a molecular weight of 481.58 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-1-[4-[[8-(3-methoxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-1-[4-[[8-(3-methoxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
PubChem CID166547276
Molecular FormulaC25H32FN7O2
Molecular Weight481.58 g/mol
Exact Mass481.26
IUPAC Name(3S,4R)-3-fluoro-1-[4-[[8-(3-methoxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
SMILESCOC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1
InChIInChI=1S/C25H32FN7O2/c1-15(2)18-10-29-23(33-12-16(13-33)35-4)19-11-28-22(9-17(18)19)30-21-5-7-27-24(31-21)32-8-6-20(34)25(3,26)14-32/h5,7,9-11,15-16,20,34H,6,8,12-14H2,1-4H3,(H,27,28,30,31)/t20-,25+/m1/s1
InChIKeyUPHDUFXIMWSSFT-NLFFAJNJSA-N
XLogP3.42
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-3-fluoro-1-[4-[[8-(3-methoxyazetidin-1-yl)-5-propan-2-yl-2,7-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-[[8-(3-methoxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol?
The IUPAC name of (3S,4R)-3-fluoro-1-[4-[[8-(3-methoxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol (CID 166547276) is (3S,4R)-3-fluoro-1-[4-[[8-(3-methoxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol.
What is the SMILES notation for (3S,4R)-3-fluoro-1-[4-[[8-(3-methoxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol?
The canonical SMILES for (3S,4R)-3-fluoro-1-[4-[[8-(3-methoxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol is COC1CN(c2ncc(C(C)C)c3cc(Nc4ccnc(N5CC[C@@H](O)[C@@](C)(F)C5)n4)ncc23)C1.
What is the InChIKey of (3S,4R)-3-fluoro-1-[4-[[8-(3-methoxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol?
The InChIKey is UPHDUFXIMWSSFT-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H32FN7O2/c1-15(2)18-10-29-23(33-12-16(13-33)35-4)19-11-28-22(9-17(18)19)30-21-5-7-27-24(31-21)32-8-6-20(34)25(3,26)14-32/h5,7,9-11,15-16,20,34H,6,8,12-14H2,1-4H3,(H,27,28,30,31)/t20-,25+/m1/s1.
What are the key properties of (3S,4R)-3-fluoro-1-[4-[[8-(3-methoxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol?
(3S,4R)-3-fluoro-1-[4-[[8-(3-methoxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol has a molecular weight of 481.58 g/mol, XLogP of 3.42, 6 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-(3-methoxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol is sourced from PubChem (CID 166547276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).