benzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate

C31H29ClN6O4S — CID 118025603

IUPACbenzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESNC1CC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C31H29ClN6O4S/c32-27-16-34-30(35-23-15-22(33)17-37(18-23)31(39)42-20-21-9-3-1-4-10-21)36-29(27)26-19-38(28-14-8-7-13-25(26)28)43(40,41)24-11-5-2-6-12-24/h1-14,16,19,22-23H,15,17-18,20,33H2,(H,34,35,36)
InChIKeyCFDXKHMSHKVULQ-UHFFFAOYSA-N
MW617.13 g/mol
LogP5.14
Rot. Bonds7

About benzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate

benzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 118025603) has the molecular formula C31H29ClN6O4S and a molecular weight of 617.13 g/mol. Its IUPAC name is benzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID118025603
Molecular FormulaC31H29ClN6O4S
Molecular Weight617.13 g/mol
Exact Mass616.17
IUPAC Namebenzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESNC1CC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C31H29ClN6O4S/c32-27-16-34-30(35-23-15-22(33)17-37(18-23)31(39)42-20-21-9-3-1-4-10-21)36-29(27)26-19-38(28-14-8-7-13-25(26)28)43(40,41)24-11-5-2-6-12-24/h1-14,16,19,22-23H,15,17-18,20,33H2,(H,34,35,36)
InChIKeyCFDXKHMSHKVULQ-UHFFFAOYSA-N
XLogP5.14
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.13
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11292786, Example 16
CID 146306092
(R)-5-chloro-4-(1-(phenylsulfonyl)-1H-indol-3-yl)-N-(piperidin-3-yl)pyrimidin-2-amine
CID 118033816
N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoroacetamide
CID 118425841
benzyl N-[(1R,3S)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 129181781
N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-2,2,2-trifluoro-N-methylacetamide
CID 129279256
[6-(2-chloro-4-methylanilino)-1-(3-fluorophenyl)sulfonylpyrrolo[3,2-c]pyridin-3-yl]methyl N-methylcarbamate
CID 134346737
benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoropyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 140961507
benzyl N-[(1S,3R)-3-[[2-[5,7-difluoro-1-(4-methylphenyl)sulfonylindol-3-yl]-5-fluoro-6-methylpyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 140961508
tert-butyl (3S)-3-[[4-[1-(benzenesulfonyl)-6-(1-ethoxyethenyl)indol-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 142751825
benzyl (5S)-3,3-difluoro-5-[[4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 145444149
benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
CID 162491503
benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-cyanopyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
CID 162491519

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 118025603) is benzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate is NC1CC(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is CFDXKHMSHKVULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN6O4S/c32-27-16-34-30(35-23-15-22(33)17-37(18-23)31(39)42-20-21-9-3-1-4-10-21)36-29(27)26-19-38(28-14-8-7-13-25(26)28)43(40,41)24-11-5-2-6-12-24/h1-14,16,19,22-23H,15,17-18,20,33H2,(H,34,35,36).
What are the key properties of benzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate?
benzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 617.13 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-5-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 118025603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).