tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate

C34H42FN7O4S — CID 59286986

IUPACtert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCN2CCCC2)S(=O)(=O)c2ccc(Nc3nccc(-n4ccc5c(F)cccc54)n3)cc2)CC1
InChIInChI=1S/C34H42FN7O4S/c1-34(2,3)46-33(43)40-20-14-26(15-21-40)42(24-23-39-18-4-5-19-39)47(44,45)27-11-9-25(10-12-27)37-32-36-17-13-31(38-32)41-22-16-28-29(35)7-6-8-30(28)41/h6-13,16-17,22,26H,4-5,14-15,18-21,23-24H2,1-3H3,(H,36,37,38)
InChIKeyWXLIEAXCIPUCFJ-UHFFFAOYSA-N
MW663.82 g/mol
LogP5.79
Rot. Bonds9

About tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate

tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate (PubChem CID 59286986) has the molecular formula C34H42FN7O4S and a molecular weight of 663.82 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate
PubChem CID59286986
Molecular FormulaC34H42FN7O4S
Molecular Weight663.82 g/mol
Exact Mass663.30
IUPAC Nametert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(CCN2CCCC2)S(=O)(=O)c2ccc(Nc3nccc(-n4ccc5c(F)cccc54)n3)cc2)CC1
InChIInChI=1S/C34H42FN7O4S/c1-34(2,3)46-33(43)40-20-14-26(15-21-40)42(24-23-39-18-4-5-19-39)47(44,45)27-11-9-25(10-12-27)37-32-36-17-13-31(38-32)41-22-16-28-29(35)7-6-8-30(28)41/h6-13,16-17,22,26H,4-5,14-15,18-21,23-24H2,1-3H3,(H,36,37,38)
InChIKeyWXLIEAXCIPUCFJ-UHFFFAOYSA-N
XLogP5.79
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

3-(1-(4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)ethyl)-N-(naphthalen-1-yl)-4-(phenylsulfonyl)piperazine-1-carboxamide
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Tert-butyl 4-[4-(5-methylsulfonyl-2,3-dihydroindol-1-yl)pyrrolo[2,3-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 58074082
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CID 162360272
6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[2-(2-methylimidazo[4,5-c]pyridin-1-yl)ethyl]piperazin-1-yl]sulfonylindole-1-carboxamide
CID 10555384
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-8-(pyrrolidine-1-sulfonyl)-5H-pyrimido[5,4-b]indole
CID 11752839
6-(4-fluorophenyl)-N,N-dimethyl-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperazin-1-yl]sulfonylindole-1-carboxamide
CID 44385287
1-[4-[4-[[4-[1-(4-Methylphenyl)sulfonylindol-3-yl]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 164622381
tert-Butyl 4-(4-{[2-fluoro-4-(methylsulfonyl)phenyl]amino}-5H-pyrrolo[3,2-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 56592412
Tert-butyl 4-[4-(2-fluoro-4-methylsulfonylanilino)-5-methylpyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate
CID 56592414
N-[4-[[4-[4-(4-acetylpiperazin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide
CID 50943587
4-[1-[2-[[4-(Methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazine-1-carboxamide
CID 50943589
tert-butyl N-[2-[4-[1-[2-[[4-(methanesulfonamido)cyclohexyl]amino]pyrimidin-4-yl]indol-4-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 50943843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate (CID 59286986) is tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(CCN2CCCC2)S(=O)(=O)c2ccc(Nc3nccc(-n4ccc5c(F)cccc54)n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate?
The InChIKey is WXLIEAXCIPUCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN7O4S/c1-34(2,3)46-33(43)40-20-14-26(15-21-40)42(24-23-39-18-4-5-19-39)47(44,45)27-11-9-25(10-12-27)37-32-36-17-13-31(38-32)41-22-16-28-29(35)7-6-8-30(28)41/h6-13,16-17,22,26H,4-5,14-15,18-21,23-24H2,1-3H3,(H,36,37,38).
What are the key properties of tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate has a molecular weight of 663.82 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[4-(4-fluoroindol-1-yl)pyrimidin-2-yl]amino]phenyl]sulfonyl-(2-pyrrolidin-1-ylethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 59286986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).