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

C27H29N3O4S — CID 3439834

IUPAC[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(-c3nc4cc(C)ccn4c3NC3CCCCC3)c2)cc1
InChIInChI=1S/C27H29N3O4S/c1-19-15-16-30-25(17-19)29-26(27(30)28-21-8-4-3-5-9-21)20-7-6-10-23(18-20)34-35(31,32)24-13-11-22(33-2)12-14-24/h6-7,10-18,21,28H,3-5,8-9H2,1-2H3
InChIKeyFVSCQTPNWIYNFG-UHFFFAOYSA-N
MW491.61 g/mol
LogP5.83
Rot. Bonds7

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

[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 3439834) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate
PubChem CID3439834
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2cccc(-c3nc4cc(C)ccn4c3NC3CCCCC3)c2)cc1
InChIInChI=1S/C27H29N3O4S/c1-19-15-16-30-25(17-19)29-26(27(30)28-21-8-4-3-5-9-21)20-7-6-10-23(18-20)34-35(31,32)24-13-11-22(33-2)12-14-24/h6-7,10-18,21,28H,3-5,8-9H2,1-2H3
InChIKeyFVSCQTPNWIYNFG-UHFFFAOYSA-N
XLogP5.83
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 3928909
[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] 3-(trifluoromethyl)benzenesulfonate
CID 3904263
4-methoxy-N-(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)benzenesulfonamide
CID 25038955
4-[3-(cyclopentylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenol
CID 855600
N-cyclopentyl-2-(2,3-dimethoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine
CID 1139308
[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 42743325
[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate
CID 3557743
N-cyclohexyl-7-methyl-2-(2-nitrophenyl)imidazo[1,2-a]pyridin-3-amine
CID 4217109
[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate
CID 3883066
[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate
CID 3988232

Frequently Asked Questions

What is the IUPAC name of [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate (CID 3439834) is [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2cccc(-c3nc4cc(C)ccn4c3NC3CCCCC3)c2)cc1.
What is the InChIKey of [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is FVSCQTPNWIYNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-19-15-16-30-25(17-19)29-26(27(30)28-21-8-4-3-5-9-21)20-7-6-10-23(18-20)34-35(31,32)24-13-11-22(33-2)12-14-24/h6-7,10-18,21,28H,3-5,8-9H2,1-2H3.
What are the key properties of [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate?
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 491.61 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 3439834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).