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

C37H49FN8O5S — CID 166465539

IUPAC1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1ncc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC5CCC(C)(O)CC5)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C37H49FN8O5S/c1-5-34(47)45-15-6-7-29(45)35-26-17-33(40-18-27(26)30(19-41-35)46-20-24(23(46)2)22-52(4,49)50)42-32-10-14-39-36(43-32)44-16-11-31(28(38)21-44)51-25-8-12-37(3,48)13-9-25/h5,10,14,17-19,23-25,28-29,31,48H,1,6-9,11-13,15-16,20-22H2,2-4H3,(H,39,40,42,43)/t23-,24-,25?,28+,29?,31-,37?/m1/s1
InChIKeyYPJKPXRGARZBJV-RDUBCRJUSA-N
MW736.91 g/mol
LogP4.51
Rot. Bonds10

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

1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 166465539) has the molecular formula C37H49FN8O5S and a molecular weight of 736.91 g/mol. Its IUPAC name is 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID166465539
Molecular FormulaC37H49FN8O5S
Molecular Weight736.91 g/mol
Exact Mass736.35
IUPAC Name1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC1c1ncc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC5CCC(C)(O)CC5)[C@@H](F)C4)n3)cc12
InChIInChI=1S/C37H49FN8O5S/c1-5-34(47)45-15-6-7-29(45)35-26-17-33(40-18-27(26)30(19-41-35)46-20-24(23(46)2)22-52(4,49)50)42-32-10-14-39-36(43-32)44-16-11-31(28(38)21-44)51-25-8-12-37(3,48)13-9-25/h5,10,14,17-19,23-25,28-29,31,48H,1,6-9,11-13,15-16,20-22H2,2-4H3,(H,39,40,42,43)/t23-,24-,25?,28+,29?,31-,37?/m1/s1
InChIKeyYPJKPXRGARZBJV-RDUBCRJUSA-N
XLogP4.51
TPSA153.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.91
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-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-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 166465539) is 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1c1ncc(N2C[C@H](CS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC5CCC(C)(O)CC5)[C@@H](F)C4)n3)cc12.
What is the InChIKey of 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is YPJKPXRGARZBJV-RDUBCRJUSA-N. The full InChI is InChI=1S/C37H49FN8O5S/c1-5-34(47)45-15-6-7-29(45)35-26-17-33(40-18-27(26)30(19-41-35)46-20-24(23(46)2)22-52(4,49)50)42-32-10-14-39-36(43-32)44-16-11-31(28(38)21-44)51-25-8-12-37(3,48)13-9-25/h5,10,14,17-19,23-25,28-29,31,48H,1,6-9,11-13,15-16,20-22H2,2-4H3,(H,39,40,42,43)/t23-,24-,25?,28+,29?,31-,37?/m1/s1.
What are the key properties of 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 736.91 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[7-[[2-[(3S,4R)-3-fluoro-4-(4-hydroxy-4-methylcyclohexyl)oxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-[(2R,3S)-2-methyl-3-(methylsulfonylmethyl)azetidin-1-yl]-2,6-naphthyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166465539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).