ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate

C31H31FN6O4S — CID 157182525

IUPACethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate
SMILESCCOC(=O)CC(Cc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncncc23)ncc1F)C(C)(C)c1ccccn1
InChIInChI=1S/C31H31FN6O4S/c1-5-42-28(39)15-21(31(3,4)27-8-6-7-13-34-27)14-26-25(32)17-35-29(37-26)24-18-38(30-23(24)16-33-19-36-30)43(40,41)22-11-9-20(2)10-12-22/h6-13,16-19,21H,5,14-15H2,1-4H3
InChIKeyHUTHZSZDNYGHHO-UHFFFAOYSA-N
MW602.69 g/mol
LogP5.06
Rot. Bonds10

About ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate

ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate (PubChem CID 157182525) has the molecular formula C31H31FN6O4S and a molecular weight of 602.69 g/mol. Its IUPAC name is ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate.

Molecular Properties

Compound Nameethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate
PubChem CID157182525
Molecular FormulaC31H31FN6O4S
Molecular Weight602.69 g/mol
Exact Mass602.21
IUPAC Nameethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate
SMILESCCOC(=O)CC(Cc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncncc23)ncc1F)C(C)(C)c1ccccn1
InChIInChI=1S/C31H31FN6O4S/c1-5-42-28(39)15-21(31(3,4)27-8-6-7-13-34-27)14-26-25(32)17-35-29(37-26)24-18-38(30-23(24)16-33-19-36-30)43(40,41)22-11-9-20(2)10-12-22/h6-13,16-19,21H,5,14-15H2,1-4H3
InChIKeyHUTHZSZDNYGHHO-UHFFFAOYSA-N
XLogP5.06
TPSA129.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate with MolForge

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Related Compounds

2-[(8R)-8-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl]acetic acid
CID 51003549
cis-ethyl (1R,3S)-3-[[5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyrimidin-4-yl]amino]cyclohexane-1-carboxylate
CID 134959113
Dimethyl 9-(benzenesulfonyl)-7,8-dihydropyrido[2,3-b]indole-5,6-dicarboxylate
CID 15466612
2-[1-(3-Fluoro-4-methylphenyl)sulfonyl-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11624717
methyl (2R,3R)-3-[[6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-4-(trifluoromethyl)-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylate
CID 57388241
3-[5-Fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58056468
Methyl {(8R)-8-[[(4-fluorophenyl)sulfonyl](methyl)amino]-6,7,8,9-tetrahydro-pyrido[3,2-b]indolizin-5-yl}acetate
CID 58360206
Ethyl 1-[4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]phenyl]sulfonyl-3-(pyridin-3-ylmethyl)piperidine-3-carboxylate
CID 59274855
(+/-)-{8-[(4-Fluoro-benzenesulfonyl)-methyl-amino]-6,7,8,9-tetrahydro-pyrido[3,2-b]indolizin-5-yl}-acetic acid
CID 59471427
(+/-)-{8-[(4-Fluoro-benzenesulfonyl)-methyl-amino]6,7,8,9-tetrahydro-pyrido[3,2-b]indolizin-5-yl}-acetic acid methyl ester
CID 59471440
[1-(3-Fluoro-4-morpholin-4-yl-benzenesulfonyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid
CID 67219323
[1-(3,4-difluoro-benzenesulfonyl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl]-acetic acid methyl ester
CID 67219531

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate?
The IUPAC name of ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate (CID 157182525) is ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate.
What is the SMILES notation for ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate?
The canonical SMILES for ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate is CCOC(=O)CC(Cc1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3ncncc23)ncc1F)C(C)(C)c1ccccn1.
What is the InChIKey of ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate?
The InChIKey is HUTHZSZDNYGHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O4S/c1-5-42-28(39)15-21(31(3,4)27-8-6-7-13-34-27)14-26-25(32)17-35-29(37-26)24-18-38(30-23(24)16-33-19-36-30)43(40,41)22-11-9-20(2)10-12-22/h6-13,16-19,21H,5,14-15H2,1-4H3.
What are the key properties of ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate?
ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate has a molecular weight of 602.69 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-fluoro-2-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-5-yl]pyrimidin-4-yl]methyl]-4-methyl-4-pyridin-2-ylpentanoate is sourced from PubChem (CID 157182525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).