N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine

C54H52Cl2N10O4S — CID 164976875

IUPACN-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILESNc1ccc(OC2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.Nc1ccc(OC2CCCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
InChIInChI=1S/C30H28ClN5O3S.C24H24ClN5O/c31-27-18-33-30(34-21-7-6-8-23(17-21)39-22-15-13-20(32)14-16-22)35-29(27)26-19-36(28-12-5-4-11-25(26)28)40(37,38)24-9-2-1-3-10-24;25-21-14-28-24(30-23(21)20-13-27-22-7-2-1-6-19(20)22)29-16-4-3-5-18(12-16)31-17-10-8-15(26)9-11-17/h1-5,9-16,18-19,21,23H,6-8,17,32H2,(H,33,34,35);1-2,6-11,13-14,16,18,27H,3-5,12,26H2,(H,28,29,30)
InChIKeyDXMLUHBOXMWDJX-UHFFFAOYSA-N
MW1008.05 g/mol
LogP12.04
Rot. Bonds12

About N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine

N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 164976875) has the molecular formula C54H52Cl2N10O4S and a molecular weight of 1008.05 g/mol. Its IUPAC name is N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
PubChem CID164976875
Molecular FormulaC54H52Cl2N10O4S
Molecular Weight1008.05 g/mol
Exact Mass1006.33
IUPAC NameN-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILESNc1ccc(OC2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.Nc1ccc(OC2CCCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
InChIInChI=1S/C30H28ClN5O3S.C24H24ClN5O/c31-27-18-33-30(34-21-7-6-8-23(17-21)39-22-15-13-20(32)14-16-22)35-29(27)26-19-36(28-12-5-4-11-25(26)28)40(37,38)24-9-2-1-3-10-24;25-21-14-28-24(30-23(21)20-13-27-22-7-2-1-6-19(20)22)29-16-4-3-5-18(12-16)31-17-10-8-15(26)9-11-17/h1-5,9-16,18-19,21,23H,6-8,17,32H2,(H,33,34,35);1-2,6-11,13-14,16,18,27H,3-5,12,26H2,(H,28,29,30)
InChIKeyDXMLUHBOXMWDJX-UHFFFAOYSA-N
XLogP12.04
TPSA200.98 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001008.05
LogP ≤ 512.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine with MolForge

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Related Compounds

N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 134543921
[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate
CID 174989118
cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine
CID 118034036
N-[1-(4-aminophenyl)sulfonylpyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 118025152
N-[1-[(4-aminophenyl)methyl]pyrrolidin-3-yl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine
CID 118025282
(4-aminophenyl)-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 140738430
(2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 129306067
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[3-[[(1-methylpiperidin-4-yl)amino]methyl]cyclohexyl]pyrimidin-2-amine
CID 135255512
methane;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate;2,2,2-trichloroethyl 4-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]piperidine-1-carboxylate
CID 158521219
cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 118426018
2-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]spiro[3.3]heptane-2,6-diamine
CID 118025293
trans-(1R,3S)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine
CID 129279033

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine (CID 164976875) is N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine is Nc1ccc(OC2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.Nc1ccc(OC2CCCC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.
What is the InChIKey of N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is DXMLUHBOXMWDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O3S.C24H24ClN5O/c31-27-18-33-30(34-21-7-6-8-23(17-21)39-22-15-13-20(32)14-16-22)35-29(27)26-19-36(28-12-5-4-11-25(26)28)40(37,38)24-9-2-1-3-10-24;25-21-14-28-24(30-23(21)20-13-27-22-7-2-1-6-19(20)22)29-16-4-3-5-18(12-16)31-17-10-8-15(26)9-11-17/h1-5,9-16,18-19,21,23H,6-8,17,32H2,(H,33,34,35);1-2,6-11,13-14,16,18,27H,3-5,12,26H2,(H,28,29,30).
What are the key properties of N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine?
N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 1008.05 g/mol, XLogP of 12.04, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminophenoxy)cyclohexyl]-4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-amine;N-[3-(4-aminophenoxy)cyclohexyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 164976875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).