1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one

C31H39FN8O4S — CID 166465488

IUPAC1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C31H39FN8O4S/c1-5-29(41)39-11-6-7-25(39)22-14-35-30(40-16-20(19(40)2)18-45(4,42)43)23-15-34-28(13-21(22)23)36-27-8-10-33-31(37-27)38-12-9-26(44-3)24(32)17-38/h5,8,10,13-15,19-20,24-26H,1,6-7,9,11-12,16-18H2,2-4H3,(H,33,34,36,37)/t19-,20-,24+,25+,26-/m1/s1
InChIKeyKYPTVIKNPSSJIU-HUQAVDGPSA-N
MW638.77 g/mol
LogP3.45
Rot. Bonds9

About 1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166465488) has the molecular formula C31H39FN8O4S and a molecular weight of 638.77 g/mol. Its IUPAC name is 1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166465488
Molecular FormulaC31H39FN8O4S
Molecular Weight638.77 g/mol
Exact Mass638.28
IUPAC Name1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC[C@H]1c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C31H39FN8O4S/c1-5-29(41)39-11-6-7-25(39)22-14-35-30(40-16-20(19(40)2)18-45(4,42)43)23-15-34-28(13-21(22)23)36-27-8-10-33-31(37-27)38-12-9-26(44-3)24(32)17-38/h5,8,10,13-15,19-20,24-26H,1,6-7,9,11-12,16-18H2,2-4H3,(H,33,34,36,37)/t19-,20-,24+,25+,26-/m1/s1
InChIKeyKYPTVIKNPSSJIU-HUQAVDGPSA-N
XLogP3.45
TPSA133.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166465488) is 1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@H]1c1cnc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12.
What is the InChIKey of 1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is KYPTVIKNPSSJIU-HUQAVDGPSA-N. The full InChI is InChI=1S/C31H39FN8O4S/c1-5-29(41)39-11-6-7-25(39)22-14-35-30(40-16-20(19(40)2)18-45(4,42)43)23-15-34-28(13-21(22)23)36-27-8-10-33-31(37-27)38-12-9-26(44-3)24(32)17-38/h5,8,10,13-15,19-20,24-26H,1,6-7,9,11-12,16-18H2,2-4H3,(H,33,34,36,37)/t19-,20-,24+,25+,26-/m1/s1.
What are the key properties of 1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 638.77 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[6-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,7-naphthyridin-4-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).