methyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate

C37H31FN8O5S — CID 67086398

IUPACmethyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate
SMILESCOC(=O)C[C@@H](Nc1ncc(C#N)cc1C(=O)NCCc1ccc(F)cc1)c1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncnc(N)c23)cc1
InChIInChI=1S/C37H31FN8O5S/c1-51-32(47)18-31(45-35-29(17-24(19-39)20-42-35)37(48)41-16-15-23-7-13-27(38)14-8-23)26-11-9-25(10-12-26)30-21-46(36-33(30)34(40)43-22-44-36)52(49,50)28-5-3-2-4-6-28/h2-14,17,20-22,31H,15-16,18H2,1H3,(H,41,48)(H,42,45)(H2,40,43,44)/t31-/m1/s1
InChIKeyGZXDEAMMZRNBJH-WJOKGBTCSA-N
MW718.77 g/mol
LogP5.01
Rot. Bonds12

About methyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate

methyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate (PubChem CID 67086398) has the molecular formula C37H31FN8O5S and a molecular weight of 718.77 g/mol. Its IUPAC name is methyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate
PubChem CID67086398
Molecular FormulaC37H31FN8O5S
Molecular Weight718.77 g/mol
Exact Mass718.21
IUPAC Namemethyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate
SMILESCOC(=O)C[C@@H](Nc1ncc(C#N)cc1C(=O)NCCc1ccc(F)cc1)c1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncnc(N)c23)cc1
InChIInChI=1S/C37H31FN8O5S/c1-51-32(47)18-31(45-35-29(17-24(19-39)20-42-35)37(48)41-16-15-23-7-13-27(38)14-8-23)26-11-9-25(10-12-26)30-21-46(36-33(30)34(40)43-22-44-36)52(49,50)28-5-3-2-4-6-28/h2-14,17,20-22,31H,15-16,18H2,1H3,(H,41,48)(H,42,45)(H2,40,43,44)/t31-/m1/s1
InChIKeyGZXDEAMMZRNBJH-WJOKGBTCSA-N
XLogP5.01
TPSA194.98 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.77
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze methyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate with MolForge

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Related Compounds

(3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoic acid
CID 67086058
2-[[(1R)-3-amino-1-[4-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-oxopropyl]amino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 121316909
methyl (3R)-3-amino-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoate
CID 67086469
2-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-N-[(1S)-1-(4-fluorophenyl)ethyl]-5-iodopyridine-3-carboxamide
CID 67086567
2-[(6-chloro-3-pyridinyl)methylamino]-5-cyano-N-[2-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 87262867
2-[[4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]methylamino]-5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 67086251
3-[[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]methylamino]-6-cyano-N-[2-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
CID 122525627
2-amino-5-[4-[[[5-cyano-3-[(3R)-3-(4-fluorophenyl)butanoyl]-2-pyridinyl]amino]methyl]phenyl]pyridine-3-carboxylic acid
CID 160872628
6-[[4-(6-cyano-3-pyridinyl)phenyl]methylamino]-5-[(3R)-3-(4-fluorophenyl)butanoyl]pyridine-3-carbonitrile
CID 147979232
3-[1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]ethylamino]-6-cyano-N-[1-(3,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
CID 75964254
2-[[5-(4-aminoquinazolin-6-yl)thiophen-2-yl]methylamino]-5-cyano-N-[1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 75964501
[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]-benzylcarbamic acid
CID 67085950

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate?
The IUPAC name of methyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate (CID 67086398) is methyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate.
What is the SMILES notation for methyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate?
The canonical SMILES for methyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate is COC(=O)C[C@@H](Nc1ncc(C#N)cc1C(=O)NCCc1ccc(F)cc1)c1ccc(-c2cn(S(=O)(=O)c3ccccc3)c3ncnc(N)c23)cc1.
What is the InChIKey of methyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate?
The InChIKey is GZXDEAMMZRNBJH-WJOKGBTCSA-N. The full InChI is InChI=1S/C37H31FN8O5S/c1-51-32(47)18-31(45-35-29(17-24(19-39)20-42-35)37(48)41-16-15-23-7-13-27(38)14-8-23)26-11-9-25(10-12-26)30-21-46(36-33(30)34(40)43-22-44-36)52(49,50)28-5-3-2-4-6-28/h2-14,17,20-22,31H,15-16,18H2,1H3,(H,41,48)(H,42,45)(H2,40,43,44)/t31-/m1/s1.
What are the key properties of methyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate?
methyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate has a molecular weight of 718.77 g/mol, XLogP of 5.01, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[4-[4-amino-7-(benzenesulfonyl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-3-[[5-cyano-3-[2-(4-fluorophenyl)ethylcarbamoyl]-2-pyridinyl]amino]propanoate is sourced from PubChem (CID 67086398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).