benzyl 4-[(3S,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]heptan-3-yl]piperazine-1-carboxylate

C39H46N6O4S — CID 118426081

IUPACbenzyl 4-[(3S,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]heptan-3-yl]piperazine-1-carboxylate
SMILESCCc1cnc(N[C@H](CC)CC(CC)N2CCN(C(=O)OCc3ccccc3)CC2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C39H46N6O4S/c1-4-30-26-40-38(42-37(30)35-27-45(36-20-14-13-19-34(35)36)50(47,48)33-17-11-8-12-18-33)41-31(5-2)25-32(6-3)43-21-23-44(24-22-43)39(46)49-28-29-15-9-7-10-16-29/h7-20,26-27,31-32H,4-6,21-25,28H2,1-3H3,(H,40,41,42)/t31-,32?/m1/s1
InChIKeyIDENQAMVFBXTFK-XGDNGBMYSA-N
MW694.90 g/mol
LogP7.21
Rot. Bonds13

About benzyl 4-[(3S,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]heptan-3-yl]piperazine-1-carboxylate

benzyl 4-[(3S,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]heptan-3-yl]piperazine-1-carboxylate (PubChem CID 118426081) has the molecular formula C39H46N6O4S and a molecular weight of 694.90 g/mol. Its IUPAC name is benzyl 4-[(3S,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]heptan-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3S,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]heptan-3-yl]piperazine-1-carboxylate
PubChem CID118426081
Molecular FormulaC39H46N6O4S
Molecular Weight694.90 g/mol
Exact Mass694.33
IUPAC Namebenzyl 4-[(3S,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]heptan-3-yl]piperazine-1-carboxylate
SMILESCCc1cnc(N[C@H](CC)CC(CC)N2CCN(C(=O)OCc3ccccc3)CC2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C39H46N6O4S/c1-4-30-26-40-38(42-37(30)35-27-45(36-20-14-13-19-34(35)36)50(47,48)33-17-11-8-12-18-33)41-31(5-2)25-32(6-3)43-21-23-44(24-22-43)39(46)49-28-29-15-9-7-10-16-29/h7-20,26-27,31-32H,4-6,21-25,28H2,1-3H3,(H,40,41,42)/t31-,32?/m1/s1
InChIKeyIDENQAMVFBXTFK-XGDNGBMYSA-N
XLogP7.21
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.90
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate
CID 129279085
benzyl N-[4-[(3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidin-1-yl]-3-methylpent-4-enyl]carbamate
CID 118426094
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444288
tert-butyl 3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 118025515
benzyl N-[6-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-methylpyrimidin-2-yl]amino]cyclohexyl]amino]methyl]-3-pyridinyl]carbamate
CID 144940797
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine
CID 150510793
4-[1-(benzenesulfonyl)indol-3-yl]-5-ethyl-1H-imidazol-2-amine;hydrochloride
CID 155534152
4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid
CID 129279101
N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 118025282
[4-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-tert-butylcarbamic acid
CID 129279064
1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl (3R)-3-aminopiperidine-1-carboxylate;tert-butyl (3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 161294485
N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 118025152

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3S,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]heptan-3-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(3S,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]heptan-3-yl]piperazine-1-carboxylate (CID 118426081) is benzyl 4-[(3S,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]heptan-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3S,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]heptan-3-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(3S,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]heptan-3-yl]piperazine-1-carboxylate is CCc1cnc(N[C@H](CC)CC(CC)N2CCN(C(=O)OCc3ccccc3)CC2)nc1-c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of benzyl 4-[(3S,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]heptan-3-yl]piperazine-1-carboxylate?
The InChIKey is IDENQAMVFBXTFK-XGDNGBMYSA-N. The full InChI is InChI=1S/C39H46N6O4S/c1-4-30-26-40-38(42-37(30)35-27-45(36-20-14-13-19-34(35)36)50(47,48)33-17-11-8-12-18-33)41-31(5-2)25-32(6-3)43-21-23-44(24-22-43)39(46)49-28-29-15-9-7-10-16-29/h7-20,26-27,31-32H,4-6,21-25,28H2,1-3H3,(H,40,41,42)/t31-,32?/m1/s1.
What are the key properties of benzyl 4-[(3S,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]heptan-3-yl]piperazine-1-carboxylate?
benzyl 4-[(3S,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]heptan-3-yl]piperazine-1-carboxylate has a molecular weight of 694.90 g/mol, XLogP of 7.21, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3S,5R)-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-ethylpyrimidin-2-yl]amino]heptan-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118426081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).