tert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C27H28FN7O2S — CID 177125526

IUPACtert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2c(-c2ccccc2F)cn3-c2ncc(C#N)s2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H28FN7O2S/c1-16-13-34(26(36)37-27(3,4)5)17(2)12-33(16)23-22-20(19-8-6-7-9-21(19)28)14-35(24(22)32-15-31-23)25-30-11-18(10-29)38-25/h6-9,11,14-17H,12-13H2,1-5H3/t16-,17+/m0/s1
InChIKeyOWDIDGGVYHHUJQ-DLBZAZTESA-N
MW533.63 g/mol
LogP5.39
Rot. Bonds3

About tert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 177125526) has the molecular formula C27H28FN7O2S and a molecular weight of 533.63 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
PubChem CID177125526
Molecular FormulaC27H28FN7O2S
Molecular Weight533.63 g/mol
Exact Mass533.20
IUPAC Nametert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(c2ncnc3c2c(-c2ccccc2F)cn3-c2ncc(C#N)s2)[C@@H](C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H28FN7O2S/c1-16-13-34(26(36)37-27(3,4)5)17(2)12-33(16)23-22-20(19-8-6-7-9-21(19)28)14-35(24(22)32-15-31-23)25-30-11-18(10-29)38-25/h6-9,11,14-17H,12-13H2,1-5H3/t16-,17+/m0/s1
InChIKeyOWDIDGGVYHHUJQ-DLBZAZTESA-N
XLogP5.39
TPSA100.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

US9670204, 23 tert-butyl4-(2-ethyl-3-((4-(4-fluorophenyl)thiazol-2-yl)(methyl)amino)imidazo[1,2-a]pyridin-6-yl)piperazine-1-carboxylate
CID 90420277
4-(2-Ethyl-3-{[4-(4-fluoro-phenyl)-thiazol-2-yl]-methyl-amino}-imidazo[1,2-a]pyridin-6-yl)-piperidine-1-carboxylic acid tert-butyl ester
CID 90421316
Tert-butyl 2-[2-[methyl-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]ethyl]pyrrolidine-1-carboxylate
CID 118952420
tert-butyl 4-[4-[4-fluoro-3-(1,3-thiazol-5-yl)anilino]-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 16118973
Tert-butyl 4-[4-amino-5-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
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Tert-butyl 4-[[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-pyrimidin-2-ylamino]piperidine-1-carboxylate
CID 68649115
tert-butyl 4-[4-[4-fluoro-3-(1,3-thiazol-5-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 69275397
tert-butyl (3S)-3-{[4-cyano-2-(3-fluorophenyl)thieno[2,3-c]pyridin-7-yl]amino}piperidine-1-carboxylate
CID 86635652
4-(3-{[5-Cyano-4-(4-fluoro-phenyl)-thiazol-2-yl]-methyl-amino}-2-ethyl-8-methyl-imidazo[1,2-a]pyridin-6-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 90420077
Tert-butyl 4-[2-(2-cyanoethyl)-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
CID 90420652
Tert-butyl 4-[2-ethyl-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-8-yl]piperazine-1-carboxylate
CID 90420888
tert-butyl 4-[2-[(E)-2-cyanoethenyl]-3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]imidazo[1,2-a]pyridin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90420936

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 177125526) is tert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2ncnc3c2c(-c2ccccc2F)cn3-c2ncc(C#N)s2)[C@@H](C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
The InChIKey is OWDIDGGVYHHUJQ-DLBZAZTESA-N. The full InChI is InChI=1S/C27H28FN7O2S/c1-16-13-34(26(36)37-27(3,4)5)17(2)12-33(16)23-22-20(19-8-6-7-9-21(19)28)14-35(24(22)32-15-31-23)25-30-11-18(10-29)38-25/h6-9,11,14-17H,12-13H2,1-5H3/t16-,17+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 533.63 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[7-(5-cyano-1,3-thiazol-2-yl)-5-(2-fluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 177125526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).