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

C27H29N3O3S — CID 3557743

IUPAC[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate
SMILESCc1ccn2c(NC3CCCCC3)c(-c3ccccc3OS(=O)(=O)Cc3ccccc3)nc2c1
InChIInChI=1S/C27H29N3O3S/c1-20-16-17-30-25(18-20)29-26(27(30)28-22-12-6-3-7-13-22)23-14-8-9-15-24(23)33-34(31,32)19-21-10-4-2-5-11-21/h2,4-5,8-11,14-18,22,28H,3,6-7,12-13,19H2,1H3
InChIKeyMYKRXQDSXKIZCY-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.96
Rot. Bonds7

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

[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate (PubChem CID 3557743) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate.

Molecular Properties

Compound Name[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate
PubChem CID3557743
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate
SMILESCc1ccn2c(NC3CCCCC3)c(-c3ccccc3OS(=O)(=O)Cc3ccccc3)nc2c1
InChIInChI=1S/C27H29N3O3S/c1-20-16-17-30-25(18-20)29-26(27(30)28-22-12-6-3-7-13-22)23-14-8-9-15-24(23)33-34(31,32)19-21-10-4-2-5-11-21/h2,4-5,8-11,14-18,22,28H,3,6-7,12-13,19H2,1H3
InChIKeyMYKRXQDSXKIZCY-UHFFFAOYSA-N
XLogP5.96
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 3904263
N-cyclohexyl-7-methyl-2-(2-nitrophenyl)imidazo[1,2-a]pyridin-3-amine
CID 4217109
N-cyclopentyl-2-(2,3-dimethoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-amine
CID 1139308
[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-pentylbenzoate
CID 42658907
N-cyclohexyl-7-methyl-2-(2-phenylethyl)imidazo[1,2-a]pyridin-3-amine
CID 808952
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate
CID 42743329
[2-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 4000156
[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] 4-methoxybenzenesulfonate
CID 3439834
N-[2-(2-methoxyphenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]cyclopentanecarboxamide
CID 42693878
[4-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenyl] furan-2-carboxylate
CID 3916477
4-[3-(cyclopentylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenol
CID 855600

Frequently Asked Questions

What is the IUPAC name of [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate?
The IUPAC name of [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate (CID 3557743) is [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate.
What is the SMILES notation for [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate?
The canonical SMILES for [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate is Cc1ccn2c(NC3CCCCC3)c(-c3ccccc3OS(=O)(=O)Cc3ccccc3)nc2c1.
What is the InChIKey of [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate?
The InChIKey is MYKRXQDSXKIZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-20-16-17-30-25(18-20)29-26(27(30)28-22-12-6-3-7-13-22)23-14-8-9-15-24(23)33-34(31,32)19-21-10-4-2-5-11-21/h2,4-5,8-11,14-18,22,28H,3,6-7,12-13,19H2,1H3.
What are the key properties of [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate?
[2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate has a molecular weight of 475.61 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] phenylmethanesulfonate is sourced from PubChem (CID 3557743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).