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

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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).