1-(benzenesulfonyl)-3-[5-chloro-2-(piperidin-3-ylmethyl)pyrimidin-4-yl]indole;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 3-aminopiperidine-1-carboxylate

C52H54Cl3N9O6S2 — CID 157283633

IUPAC1-(benzenesulfonyl)-3-[5-chloro-2-(piperidin-3-ylmethyl)pyrimidin-4-yl]indole;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 3-aminopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N)C1.O=S(=O)(c1ccccc1)n1cc(-c2nc(CC3CCCNC3)ncc2Cl)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21
InChIInChI=1S/C24H23ClN4O2S.C18H11Cl2N3O2S.C10H20N2O2/c25-21-15-27-23(13-17-7-6-12-26-14-17)28-24(21)20-16-29(22-11-5-4-10-19(20)22)32(30,31)18-8-2-1-3-9-18;19-15-10-21-18(20)22-17(15)14-11-23(16-9-5-4-8-13(14)16)26(24,25)12-6-2-1-3-7-12;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h1-5,8-11,15-17,26H,6-7,12-14H2;1-11H;8H,4-7,11H2,1-3H3
InChIKeyAZYSTOIBKQQCIH-UHFFFAOYSA-N
MW1071.55 g/mol
LogP10.52
Rot. Bonds8

About 1-(benzenesulfonyl)-3-[5-chloro-2-(piperidin-3-ylmethyl)pyrimidin-4-yl]indole;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 3-aminopiperidine-1-carboxylate

1-(benzenesulfonyl)-3-[5-chloro-2-(piperidin-3-ylmethyl)pyrimidin-4-yl]indole;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 3-aminopiperidine-1-carboxylate (PubChem CID 157283633) has the molecular formula C52H54Cl3N9O6S2 and a molecular weight of 1071.55 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[5-chloro-2-(piperidin-3-ylmethyl)pyrimidin-4-yl]indole;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 3-aminopiperidine-1-carboxylate.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[5-chloro-2-(piperidin-3-ylmethyl)pyrimidin-4-yl]indole;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 3-aminopiperidine-1-carboxylate
PubChem CID157283633
Molecular FormulaC52H54Cl3N9O6S2
Molecular Weight1071.55 g/mol
Exact Mass1069.27
IUPAC Name1-(benzenesulfonyl)-3-[5-chloro-2-(piperidin-3-ylmethyl)pyrimidin-4-yl]indole;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 3-aminopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N)C1.O=S(=O)(c1ccccc1)n1cc(-c2nc(CC3CCCNC3)ncc2Cl)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21
InChIInChI=1S/C24H23ClN4O2S.C18H11Cl2N3O2S.C10H20N2O2/c25-21-15-27-23(13-17-7-6-12-26-14-17)28-24(21)20-16-29(22-11-5-4-10-19(20)22)32(30,31)18-8-2-1-3-9-18;19-15-10-21-18(20)22-17(15)14-11-23(16-9-5-4-8-13(14)16)26(24,25)12-6-2-1-3-7-12;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h1-5,8-11,15-17,26H,6-7,12-14H2;1-11H;8H,4-7,11H2,1-3H3
InChIKeyAZYSTOIBKQQCIH-UHFFFAOYSA-N
XLogP10.52
TPSA197.29 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.55
LogP ≤ 510.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

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
Tert-butyl 3-[[2-[5-(2,6-difluorophenyl)-1-(4-methylphenyl)sulfonylindol-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 67959580
(R)-tert-butyl 3-(2-(5-(2,6-difluorophenyl)-1-tosyl-1H-indol-3-yl)pyrimidin-4-ylamino)piperidine-1-carboxylate
CID 67959582
tert-butyl 4-((R)-1-((1S,3R)-3-(5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)pyrimidin-2-ylamino)cyclohexylamino)-2,2,2-trifluoroethyl)phenylcarbamate
CID 121284496
tert-butyl 2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 129279040
tert-butyl (2S)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 129279041
tert-butyl 2-[[(3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 129279042
tert-butyl N-[3-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]carbamate
CID 129279074
tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate
CID 135145741
tert-butyl (3R,5S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate
CID 142751766
tert-butyl (3S,5R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carboxylate
CID 145444040
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-pyridin-4-ylindol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444070

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[5-chloro-2-(piperidin-3-ylmethyl)pyrimidin-4-yl]indole;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 3-aminopiperidine-1-carboxylate?
The IUPAC name of 1-(benzenesulfonyl)-3-[5-chloro-2-(piperidin-3-ylmethyl)pyrimidin-4-yl]indole;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 3-aminopiperidine-1-carboxylate (CID 157283633) is 1-(benzenesulfonyl)-3-[5-chloro-2-(piperidin-3-ylmethyl)pyrimidin-4-yl]indole;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 3-aminopiperidine-1-carboxylate.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[5-chloro-2-(piperidin-3-ylmethyl)pyrimidin-4-yl]indole;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 3-aminopiperidine-1-carboxylate?
The canonical SMILES for 1-(benzenesulfonyl)-3-[5-chloro-2-(piperidin-3-ylmethyl)pyrimidin-4-yl]indole;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 3-aminopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(N)C1.O=S(=O)(c1ccccc1)n1cc(-c2nc(CC3CCCNC3)ncc2Cl)c2ccccc21.O=S(=O)(c1ccccc1)n1cc(-c2nc(Cl)ncc2Cl)c2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-[5-chloro-2-(piperidin-3-ylmethyl)pyrimidin-4-yl]indole;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 3-aminopiperidine-1-carboxylate?
The InChIKey is AZYSTOIBKQQCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O2S.C18H11Cl2N3O2S.C10H20N2O2/c25-21-15-27-23(13-17-7-6-12-26-14-17)28-24(21)20-16-29(22-11-5-4-10-19(20)22)32(30,31)18-8-2-1-3-9-18;19-15-10-21-18(20)22-17(15)14-11-23(16-9-5-4-8-13(14)16)26(24,25)12-6-2-1-3-7-12;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h1-5,8-11,15-17,26H,6-7,12-14H2;1-11H;8H,4-7,11H2,1-3H3.
What are the key properties of 1-(benzenesulfonyl)-3-[5-chloro-2-(piperidin-3-ylmethyl)pyrimidin-4-yl]indole;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 3-aminopiperidine-1-carboxylate?
1-(benzenesulfonyl)-3-[5-chloro-2-(piperidin-3-ylmethyl)pyrimidin-4-yl]indole;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 3-aminopiperidine-1-carboxylate has a molecular weight of 1071.55 g/mol, XLogP of 10.52, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[5-chloro-2-(piperidin-3-ylmethyl)pyrimidin-4-yl]indole;1-(benzenesulfonyl)-3-(2,5-dichloropyrimidin-4-yl)indole;tert-butyl 3-aminopiperidine-1-carboxylate is sourced from PubChem (CID 157283633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).