tert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate

C35H41F2N7O5S — CID 66632286

IUPACtert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate
SMILESCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C35H41F2N7O5S/c1-22-32(31-27(37)18-24(36)19-29(31)40-33(22)43-9-11-44(12-10-43)34(45)49-35(2,3)4)39-28-20-30(42-13-15-48-16-14-42)38-21-26(28)23-7-6-8-25(17-23)41-50(5,46)47/h6-8,17-21,41H,9-16H2,1-5H3,(H,38,39,40)
InChIKeyNVXQILKKCOEHNF-UHFFFAOYSA-N
MW709.82 g/mol
LogP5.89
Rot. Bonds7

About tert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate (PubChem CID 66632286) has the molecular formula C35H41F2N7O5S and a molecular weight of 709.82 g/mol. Its IUPAC name is tert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate
PubChem CID66632286
Molecular FormulaC35H41F2N7O5S
Molecular Weight709.82 g/mol
Exact Mass709.29
IUPAC Nametert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate
SMILESCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C35H41F2N7O5S/c1-22-32(31-27(37)18-24(36)19-29(31)40-33(22)43-9-11-44(12-10-43)34(45)49-35(2,3)4)39-28-20-30(42-13-15-48-16-14-42)38-21-26(28)23-7-6-8-25(17-23)41-50(5,46)47/h6-8,17-21,41H,9-16H2,1-5H3,(H,38,39,40)
InChIKeyNVXQILKKCOEHNF-UHFFFAOYSA-N
XLogP5.89
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.82
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

CID 71113742
CID 71113742
CID 166634660
CID 166634660
CID 146463616
CID 146463616
CID 146676621
CID 146676621
CID 71113824
CID 71113824
CID 71113895
CID 71113895
CID 90126639
CID 90126639
CID 156066712
CID 156066712
CID 23537084
CID 23537084
CID 50905717
CID 50905717
CID 50905718
CID 50905718
CID 50906358
CID 50906358

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate (CID 66632286) is tert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate is Cc1c(N2CCN(C(=O)OC(C)(C)C)CC2)nc2cc(F)cc(F)c2c1Nc1cc(N2CCOCC2)ncc1-c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of tert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate?
The InChIKey is NVXQILKKCOEHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N7O5S/c1-22-32(31-27(37)18-24(36)19-29(31)40-33(22)43-9-11-44(12-10-43)34(45)49-35(2,3)4)39-28-20-30(42-13-15-48-16-14-42)38-21-26(28)23-7-6-8-25(17-23)41-50(5,46)47/h6-8,17-21,41H,9-16H2,1-5H3,(H,38,39,40).
What are the key properties of tert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate has a molecular weight of 709.82 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5,7-difluoro-4-[[5-[3-(methanesulfonamido)phenyl]-2-morpholin-4-yl-4-pyridinyl]amino]-3-methylquinolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 66632286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).