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

C25H32FN7O — CID 166547027

IUPAC(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2S)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1cnc(N2CC[C@@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=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-/m0/s1
InChIKeyLUEQIDIGIGWGLR-ZCPGDWHISA-N
MW465.58 g/mol
LogP4.18
Rot. Bonds5

About (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2S)-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-[(2S)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 166547027) 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-[(2S)-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-[(2S)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
PubChem CID166547027
Molecular FormulaC25H32FN7O
Molecular Weight465.58 g/mol
Exact Mass465.27
IUPAC Name(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2S)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1cnc(N2CC[C@@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=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-/m0/s1
InChIKeyLUEQIDIGIGWGLR-ZCPGDWHISA-N
XLogP4.18
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2S)-2-methylazetidin-1-yl]-5-propan-2-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-3-methyl-1-[4-[[8-[(2S)-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-[(2S)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 166547027) is (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2S)-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-[(2S)-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-[(2S)-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-[(2S)-2-methylazetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is LUEQIDIGIGWGLR-ZCPGDWHISA-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-/m0/s1.
What are the key properties of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[(2S)-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-[(2S)-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-[(2S)-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 166547027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).