4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine

C31H37ClN6O2S — CID 135255512

IUPAC4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine
SMILESCN1CCC(NCC2CCCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1
InChIInChI=1S/C31H37ClN6O2S/c1-37-16-14-23(15-17-37)33-19-22-8-7-9-24(18-22)35-31-34-20-28(32)30(36-31)27-21-38(29-13-6-5-12-26(27)29)41(39,40)25-10-3-2-4-11-25/h2-6,10-13,20-24,33H,7-9,14-19H2,1H3,(H,34,35,36)
InChIKeyLPPLDKOMLSRSNF-UHFFFAOYSA-N
MW593.20 g/mol
LogP5.64
Rot. Bonds8

About 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine

4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine (PubChem CID 135255512) has the molecular formula C31H37ClN6O2S and a molecular weight of 593.20 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine
PubChem CID135255512
Molecular FormulaC31H37ClN6O2S
Molecular Weight593.20 g/mol
Exact Mass592.24
IUPAC Name4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine
SMILESCN1CCC(NCC2CCCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1
InChIInChI=1S/C31H37ClN6O2S/c1-37-16-14-23(15-17-37)33-19-22-8-7-9-24(18-22)35-31-34-20-28(32)30(36-31)27-21-38(29-13-6-5-12-26(27)29)41(39,40)25-10-3-2-4-11-25/h2-6,10-13,20-24,33H,7-9,14-19H2,1H3,(H,34,35,36)
InChIKeyLPPLDKOMLSRSNF-UHFFFAOYSA-N
XLogP5.64
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.20
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine
CID 118034036
N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 134543921
4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylic acid
CID 129279101
[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate
CID 174989118
benzyl 4-[[(1R,3S)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]methyl]piperazine-1-carboxylate
CID 129279085
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[(3S)-1-propan-2-ylpiperidin-3-yl]pyrimidin-2-amine
CID 150510793
N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 118025282
2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine
CID 118025293
(1S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine
CID 146157696
trans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine
CID 129279033
N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 118025152
(2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 129306067

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine (CID 135255512) is 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine is CN1CCC(NCC2CCCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)CC1.
What is the InChIKey of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine?
The InChIKey is LPPLDKOMLSRSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6O2S/c1-37-16-14-23(15-17-37)33-19-22-8-7-9-24(18-22)35-31-34-20-28(32)30(36-31)27-21-38(29-13-6-5-12-26(27)29)41(39,40)25-10-3-2-4-11-25/h2-6,10-13,20-24,33H,7-9,14-19H2,1H3,(H,34,35,36).
What are the key properties of 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine?
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine has a molecular weight of 593.20 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine is sourced from PubChem (CID 135255512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).