tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate

C36H36ClFN6O5S — CID 121284446

IUPACtert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(F)CC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
InChIInChI=1S/C36H36ClFN6O5S/c1-36(2,3)49-35(46)42-24-15-13-22(14-16-24)33(45)40-25-17-23(38)18-26(19-25)41-34-39-20-30(37)32(43-34)29-21-44(31-12-8-7-11-28(29)31)50(47,48)27-9-5-4-6-10-27/h4-16,20-21,23,25-26H,17-19H2,1-3H3,(H,40,45)(H,42,46)(H,39,41,43)
InChIKeyITSCJMOLBBYAAS-UHFFFAOYSA-N
MW719.24 g/mol
LogP7.44
Rot. Bonds8

About tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate

tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate (PubChem CID 121284446) has the molecular formula C36H36ClFN6O5S and a molecular weight of 719.24 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate
PubChem CID121284446
Molecular FormulaC36H36ClFN6O5S
Molecular Weight719.24 g/mol
Exact Mass718.21
IUPAC Nametert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(F)CC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
InChIInChI=1S/C36H36ClFN6O5S/c1-36(2,3)49-35(46)42-24-15-13-22(14-16-24)33(45)40-25-17-23(38)18-26(19-25)41-34-39-20-30(37)32(43-34)29-21-44(31-12-8-7-11-28(29)31)50(47,48)27-9-5-4-6-10-27/h4-16,20-21,23,25-26H,17-19H2,1-3H3,(H,40,45)(H,42,46)(H,39,41,43)
InChIKeyITSCJMOLBBYAAS-UHFFFAOYSA-N
XLogP7.44
TPSA144.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.24
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

Thz1
CID 73602827
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 91754660
4-amino-N-((1S,3R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexyl)-2-fluorobenzamide
CID 118025248
4-amino-N-((1S,3R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexyl)-3-fluorobenzamide
CID 118025493
(+/-)-4-amino-N-(3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)-5-fluorocyclohexyl)benzamide
CID 118033993
4-amino-N-((1R,3S,5S)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)-5-fluorocyclohexyl)benzamide
CID 121284459
N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74220557
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 74221541
4-amino-N-((1S,3R)-3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexyl)benzamide
CID 118033991
N-((1S,3R)-3-((5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl)amino)cyclohexyl)-4-(4-(dimethylamino)butanamido)benzamide
CID 121290981
(E)-N-(3-(5-chloro-4-(1H-indol-3-yl)pyrimidin-2-ylamino)phenyl)-4-(4-(dimethylamino)but-2-enamido)-N-methylbenzamide
CID 121302690
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-(prop-2-enoylamino)benzamide
CID 155921946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate (CID 121284446) is tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(=O)NC2CC(F)CC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.
What is the InChIKey of tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate?
The InChIKey is ITSCJMOLBBYAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClFN6O5S/c1-36(2,3)49-35(46)42-24-15-13-22(14-16-24)33(45)40-25-17-23(38)18-26(19-25)41-34-39-20-30(37)32(43-34)29-21-44(31-12-8-7-11-28(29)31)50(47,48)27-9-5-4-6-10-27/h4-16,20-21,23,25-26H,17-19H2,1-3H3,(H,40,45)(H,42,46)(H,39,41,43).
What are the key properties of tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate?
tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate has a molecular weight of 719.24 g/mol, XLogP of 7.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 121284446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).