[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-methylbenzenesulfonate

C29H35N3O4S — CID 3873307

IUPAC[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H35N3O4S/c1-20-11-14-22(15-12-20)37(33,34)36-23-16-13-21(18-24(23)35-7)26-27(31-29(5,6)19-28(2,3)4)32-17-9-8-10-25(32)30-26/h8-18,31H,19H2,1-7H3
InChIKeyOAPJRXOIVLRPCW-UHFFFAOYSA-N
MW521.68 g/mol
LogP6.71
Rot. Bonds8

About [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-methylbenzenesulfonate

[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-methylbenzenesulfonate (PubChem CID 3873307) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-methylbenzenesulfonate
PubChem CID3873307
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-methylbenzenesulfonate
SMILESCOc1cc(-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)ccc1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H35N3O4S/c1-20-11-14-22(15-12-20)37(33,34)36-23-16-13-21(18-24(23)35-7)26-27(31-29(5,6)19-28(2,3)4)32-17-9-8-10-25(32)30-26/h8-18,31H,19H2,1-7H3
InChIKeyOAPJRXOIVLRPCW-UHFFFAOYSA-N
XLogP6.71
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.68
LogP ≤ 56.71
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

N-{2-[5-(4-methoxyphenyl)-2-(pyridin-4-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825356
N-{2-[5-(4-methoxyphenyl)-2-(pyridin-3-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825358
N-{2-[5-(4-methoxyphenyl)-2-(pyridin-2-yl)-1H-imidazol-4-yl]ethyl}-4-pentylbenzene-1-sulfonamide
CID 24825357
Benzo[1,3]dioxol-5-ylmethyl-(2-phenyl-imidazo[1,2-a]pyridin-3-yl)-amine
CID 857997
Benzo[1,3]dioxol-5-ylmethyl-[2-(4-methoxy-phenyl)-imidazo[1,2-a]pyridin-3-yl]-amine
CID 3205757
2-(2,3-Dihydrobenzo(b)(1,4)dioxin-6-yl)-6-methylimidazo(1,2-a)pyridine
CID 2813456
2-Methoxy-4-(3-phenylimino-1,7-dihydroimidazo[1,2-a]pyrazin-2-ylidene)-1-cyclohexa-2,5-dienone
CID 5309317
2-[3-Methoxy-4-(3-piperidin-1-yl-propoxy)-phenyl]-7-methyl-imidazo[1,2-a]pyridine
CID 22015611
4-[[[3-(3-Methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]methyl]benzenesulfonamide
CID 25206490
2-Tert-butyl-3-{3-[3-(methylsulfonyl)phenoxy]phenyl}-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44136717
2-Methyl-3-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44137366
2-Ethyl-3-(3-(3-(methylsulfonyl)phenoxy)phenyl)-8-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 44137636

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-methylbenzenesulfonate (CID 3873307) is [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-methylbenzenesulfonate is COc1cc(-c2nc3ccccn3c2NC(C)(C)CC(C)(C)C)ccc1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-methylbenzenesulfonate?
The InChIKey is OAPJRXOIVLRPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-20-11-14-22(15-12-20)37(33,34)36-23-16-13-21(18-24(23)35-7)26-27(31-29(5,6)19-28(2,3)4)32-17-9-8-10-25(32)30-26/h8-18,31H,19H2,1-7H3.
What are the key properties of [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-methylbenzenesulfonate?
[2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 521.68 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3873307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).