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

C26H34FN7O3S — CID 156550550

IUPAC(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1cnc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C26H34FN7O3S/c1-16(2)19-10-30-24(34-12-17(13-34)14-38(4,36)37)20-11-29-23(9-18(19)20)31-22-5-7-28-25(32-22)33-8-6-21(35)26(3,27)15-33/h5,7,9-11,16-17,21,35H,6,8,12-15H2,1-4H3,(H,28,29,31,32)/t21-,26+/m1/s1
InChIKeyKBRHRZPPQDIMOA-RLWLMLJZSA-N
MW543.67 g/mol
LogP3.07
Rot. Bonds7

About (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-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-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 156550550) has the molecular formula C26H34FN7O3S and a molecular weight of 543.67 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-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-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
PubChem CID156550550
Molecular FormulaC26H34FN7O3S
Molecular Weight543.67 g/mol
Exact Mass543.24
IUPAC Name(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1cnc(N2CC(CS(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C26H34FN7O3S/c1-16(2)19-10-30-24(34-12-17(13-34)14-38(4,36)37)20-11-29-23(9-18(19)20)31-22-5-7-28-25(32-22)33-8-6-21(35)26(3,27)15-33/h5,7,9-11,16-17,21,35H,6,8,12-15H2,1-4H3,(H,28,29,31,32)/t21-,26+/m1/s1
InChIKeyKBRHRZPPQDIMOA-RLWLMLJZSA-N
XLogP3.07
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-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-[3-(methylsulfonylmethyl)azetidin-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-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 156550550) is (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-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-[3-(methylsulfonylmethyl)azetidin-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-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is CC(C)c1cnc(N2CC(CS(C)(=O)=O)C2)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-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is KBRHRZPPQDIMOA-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H34FN7O3S/c1-16(2)19-10-30-24(34-12-17(13-34)14-38(4,36)37)20-11-29-23(9-18(19)20)31-22-5-7-28-25(32-22)33-8-6-21(35)26(3,27)15-33/h5,7,9-11,16-17,21,35H,6,8,12-15H2,1-4H3,(H,28,29,31,32)/t21-,26+/m1/s1.
What are the key properties of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-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-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 543.67 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-(methylsulfonylmethyl)azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 156550550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).