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

C24H30FN7O2 — CID 166547014

IUPAC(3S,4R)-3-fluoro-1-[4-[[8-(3-hydroxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
SMILESCC(C)c1cnc(N2CC(O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C24H30FN7O2/c1-14(2)17-9-28-22(32-11-15(33)12-32)18-10-27-21(8-16(17)18)29-20-4-6-26-23(30-20)31-7-5-19(34)24(3,25)13-31/h4,6,8-10,14-15,19,33-34H,5,7,11-13H2,1-3H3,(H,26,27,29,30)/t19-,24+/m1/s1
InChIKeyJREDDTPLOBGIFI-DVECYGJZSA-N
MW467.55 g/mol
LogP2.77
Rot. Bonds5

About (3S,4R)-3-fluoro-1-[4-[[8-(3-hydroxyazetidin-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-hydroxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol (PubChem CID 166547014) has the molecular formula C24H30FN7O2 and a molecular weight of 467.55 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-1-[4-[[8-(3-hydroxyazetidin-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-hydroxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
PubChem CID166547014
Molecular FormulaC24H30FN7O2
Molecular Weight467.55 g/mol
Exact Mass467.24
IUPAC Name(3S,4R)-3-fluoro-1-[4-[[8-(3-hydroxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol
SMILESCC(C)c1cnc(N2CC(O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C24H30FN7O2/c1-14(2)17-9-28-22(32-11-15(33)12-32)18-10-27-21(8-16(17)18)29-20-4-6-26-23(30-20)31-7-5-19(34)24(3,25)13-31/h4,6,8-10,14-15,19,33-34H,5,7,11-13H2,1-3H3,(H,26,27,29,30)/t19-,24+/m1/s1
InChIKeyJREDDTPLOBGIFI-DVECYGJZSA-N
XLogP2.77
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,4R)-3-fluoro-1-[4-[[8-(3-hydroxyazetidin-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-hydroxyazetidin-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-hydroxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol (CID 166547014) is (3S,4R)-3-fluoro-1-[4-[[8-(3-hydroxyazetidin-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-hydroxyazetidin-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-hydroxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol is CC(C)c1cnc(N2CC(O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12.
What is the InChIKey of (3S,4R)-3-fluoro-1-[4-[[8-(3-hydroxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol?
The InChIKey is JREDDTPLOBGIFI-DVECYGJZSA-N. The full InChI is InChI=1S/C24H30FN7O2/c1-14(2)17-9-28-22(32-11-15(33)12-32)18-10-27-21(8-16(17)18)29-20-4-6-26-23(30-20)31-7-5-19(34)24(3,25)13-31/h4,6,8-10,14-15,19,33-34H,5,7,11-13H2,1-3H3,(H,26,27,29,30)/t19-,24+/m1/s1.
What are the key properties of (3S,4R)-3-fluoro-1-[4-[[8-(3-hydroxyazetidin-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-hydroxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol has a molecular weight of 467.55 g/mol, XLogP of 2.77, 5 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-[[8-(3-hydroxyazetidin-1-yl)-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]-3-methylpiperidin-4-ol is sourced from PubChem (CID 166547014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).