[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate

C29H33N3O3S — CID 3928909

IUPAC[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2cccc(-c3nc4cc(C)ccn4c3NC3CCCCC3)c2)c(C)c1
InChIInChI=1S/C29H33N3O3S/c1-19-13-14-32-26(17-19)31-27(29(32)30-24-10-6-5-7-11-24)23-9-8-12-25(18-23)35-36(33,34)28-21(3)15-20(2)16-22(28)4/h8-9,12-18,24,30H,5-7,10-11H2,1-4H3
InChIKeyFQCOPPKCEMZAPR-UHFFFAOYSA-N
MW503.67 g/mol
LogP6.75
Rot. Bonds6

About [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate

[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 3928909) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate
PubChem CID3928909
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Name[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2cccc(-c3nc4cc(C)ccn4c3NC3CCCCC3)c2)c(C)c1
InChIInChI=1S/C29H33N3O3S/c1-19-13-14-32-26(17-19)31-27(29(32)30-24-10-6-5-7-11-24)23-9-8-12-25(18-23)35-36(33,34)28-21(3)15-20(2)16-22(28)4/h8-9,12-18,24,30H,5-7,10-11H2,1-4H3
InChIKeyFQCOPPKCEMZAPR-UHFFFAOYSA-N
XLogP6.75
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate
CID 3439834
[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 3883066
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate
CID 42743329
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] cyclopentanecarboxylate
CID 3295389
[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate
CID 3557743
[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3904263
[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octanoate
CID 3381982
4-[3-(cyclopentylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenol
CID 855600
N-cyclohexyl-7-methyl-2-(2-nitrophenyl)imidazo[1,2-a]pyridin-3-amine
CID 4217109
N-cyclohexyl-6-methyl-2-(3-methylphenyl)imidazo[1,2-a]pyridin-3-amine
CID 809077
[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 42743325
N-cyclopentyl-2-(2,3-dimethoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine
CID 1139308

Frequently Asked Questions

What is the IUPAC name of [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate (CID 3928909) is [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2cccc(-c3nc4cc(C)ccn4c3NC3CCCCC3)c2)c(C)c1.
What is the InChIKey of [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is FQCOPPKCEMZAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-19-13-14-32-26(17-19)31-27(29(32)30-24-10-6-5-7-11-24)23-9-8-12-25(18-23)35-36(33,34)28-21(3)15-20(2)16-22(28)4/h8-9,12-18,24,30H,5-7,10-11H2,1-4H3.
What are the key properties of [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate?
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 503.67 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 3928909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).