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

C27H36FN7O3S — CID 156550505

IUPAC(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-[(1S)-1-methylsulfonylethyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1cnc(N2CC([C@H](C)S(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C27H36FN7O3S/c1-16(2)20-11-31-25(35-13-18(14-35)17(3)39(5,37)38)21-12-30-24(10-19(20)21)32-23-6-8-29-26(33-23)34-9-7-22(36)27(4,28)15-34/h6,8,10-12,16-18,22,36H,7,9,13-15H2,1-5H3,(H,29,30,32,33)/t17-,22+,27-/m0/s1
InChIKeyIEXQATMKSHOMNL-UWMNEONRSA-N
MW557.70 g/mol
LogP3.46
Rot. Bonds7

About (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-[(1S)-1-methylsulfonylethyl]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-[(1S)-1-methylsulfonylethyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 156550505) has the molecular formula C27H36FN7O3S and a molecular weight of 557.70 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-[(1S)-1-methylsulfonylethyl]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-[(1S)-1-methylsulfonylethyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
PubChem CID156550505
Molecular FormulaC27H36FN7O3S
Molecular Weight557.70 g/mol
Exact Mass557.26
IUPAC Name(3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-[(1S)-1-methylsulfonylethyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol
SMILESCC(C)c1cnc(N2CC([C@H](C)S(C)(=O)=O)C2)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIInChI=1S/C27H36FN7O3S/c1-16(2)20-11-31-25(35-13-18(14-35)17(3)39(5,37)38)21-12-30-24(10-19(20)21)32-23-6-8-29-26(33-23)34-9-7-22(36)27(4,28)15-34/h6,8,10-12,16-18,22,36H,7,9,13-15H2,1-5H3,(H,29,30,32,33)/t17-,22+,27-/m0/s1
InChIKeyIEXQATMKSHOMNL-UWMNEONRSA-N
XLogP3.46
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.70
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-[(1S)-1-methylsulfonylethyl]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-[(1S)-1-methylsulfonylethyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol (CID 156550505) is (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-[(1S)-1-methylsulfonylethyl]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-[(1S)-1-methylsulfonylethyl]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-[(1S)-1-methylsulfonylethyl]azetidin-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](C)S(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-[(1S)-1-methylsulfonylethyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is IEXQATMKSHOMNL-UWMNEONRSA-N. The full InChI is InChI=1S/C27H36FN7O3S/c1-16(2)20-11-31-25(35-13-18(14-35)17(3)39(5,37)38)21-12-30-24(10-19(20)21)32-23-6-8-29-26(33-23)34-9-7-22(36)27(4,28)15-34/h6,8,10-12,16-18,22,36H,7,9,13-15H2,1-5H3,(H,29,30,32,33)/t17-,22+,27-/m0/s1.
What are the key properties of (3S,4R)-3-fluoro-3-methyl-1-[4-[[8-[3-[(1S)-1-methylsulfonylethyl]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-[(1S)-1-methylsulfonylethyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 557.70 g/mol, XLogP of 3.46, 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-[(1S)-1-methylsulfonylethyl]azetidin-1-yl]-5-propan-2-yl-2,7-naphthyridin-3-yl]amino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 156550505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).