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

C27H31N3O3S — CID 3883066

IUPAC[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2cccc(-c3nc4cc(C)ccn4c3NC(C)(C)C)c2)c(C)c1
InChIInChI=1S/C27H31N3O3S/c1-17-11-12-30-23(15-17)28-24(26(30)29-27(5,6)7)21-9-8-10-22(16-21)33-34(31,32)25-19(3)13-18(2)14-20(25)4/h8-16,29H,1-7H3
InChIKeyNNTMQOCZFAOEAZ-UHFFFAOYSA-N
MW477.63 g/mol
LogP6.21
Rot. Bonds5

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

[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate (PubChem CID 3883066) has the molecular formula C27H31N3O3S and a molecular weight of 477.63 g/mol. Its IUPAC name is [3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate
PubChem CID3883066
Molecular FormulaC27H31N3O3S
Molecular Weight477.63 g/mol
Exact Mass477.21
IUPAC Name[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)Oc2cccc(-c3nc4cc(C)ccn4c3NC(C)(C)C)c2)c(C)c1
InChIInChI=1S/C27H31N3O3S/c1-17-11-12-30-23(15-17)28-24(26(30)29-27(5,6)7)21-9-8-10-22(16-21)33-34(31,32)25-19(3)13-18(2)14-20(25)4/h8-16,29H,1-7H3
InChIKeyNNTMQOCZFAOEAZ-UHFFFAOYSA-N
XLogP6.21
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.63
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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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-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate
CID 3988232
[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzoate
CID 5027401
[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] naphthalene-2-carboxylate
CID 3276136
[3-[3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-chlorobenzenesulfonate
CID 3536356
2-(3-methoxyphenyl)-7-methyl-N-(2,4,4-trimethylpentan-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 3987356
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-methoxybenzenesulfonate
CID 3439834
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-chloro-3-nitrobenzenesulfonate
CID 3976896
[3-[3-(cyclohexylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] octane-1-sulfonate
CID 42743329
[3-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 3-cyclopentylpropanoate
CID 3381984
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-chloro-2,2-dimethylpropanoate
CID 3931184
4-methoxy-N-(7-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)benzenesulfonamide
CID 25038955

Frequently Asked Questions

What is the IUPAC name of [3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of [3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate (CID 3883066) is [3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for [3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for [3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)Oc2cccc(-c3nc4cc(C)ccn4c3NC(C)(C)C)c2)c(C)c1.
What is the InChIKey of [3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate?
The InChIKey is NNTMQOCZFAOEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3S/c1-17-11-12-30-23(15-17)28-24(26(30)29-27(5,6)7)21-9-8-10-22(16-21)33-34(31,32)25-19(3)13-18(2)14-20(25)4/h8-16,29H,1-7H3.
What are the key properties of [3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate?
[3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate has a molecular weight of 477.63 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(tert-butylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 3883066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).