3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid

C26H26F2N6O3S — CID 87616607

IUPAC3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid
SMILESCCCCn1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)nc21.CS(=O)(=O)O
InChIInChI=1S/C25H22F2N6.CH4O3S/c1-2-3-14-33-24-19(30-25(33)28)13-12-18(29-24)22-21(15-8-5-4-6-9-15)31-23(32-22)20-16(26)10-7-11-17(20)27;1-5(2,3)4/h4-13H,2-3,14H2,1H3,(H2,28,30)(H,31,32);1H3,(H,2,3,4)
InChIKeyALDADOXZVDFNAG-UHFFFAOYSA-N
MW540.60 g/mol
LogP5.32
Rot. Bonds6

About 3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid

3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid (PubChem CID 87616607) has the molecular formula C26H26F2N6O3S and a molecular weight of 540.60 g/mol. Its IUPAC name is 3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid.

Molecular Properties

Compound Name3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid
PubChem CID87616607
Molecular FormulaC26H26F2N6O3S
Molecular Weight540.60 g/mol
Exact Mass540.18
IUPAC Name3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid
SMILESCCCCn1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)nc21.CS(=O)(=O)O
InChIInChI=1S/C25H22F2N6.CH4O3S/c1-2-3-14-33-24-19(30-25(33)28)13-12-18(29-24)22-21(15-8-5-4-6-9-15)31-23(32-22)20-16(26)10-7-11-17(20)27;1-5(2,3)4/h4-13H,2-3,14H2,1H3,(H2,28,30)(H,31,32);1H3,(H,2,3,4)
InChIKeyALDADOXZVDFNAG-UHFFFAOYSA-N
XLogP5.32
TPSA139.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-(2-chloro-6-fluorophenyl)-4-phenyl-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine
CID 11705579
5-[2-[2-fluoro-6-(trifluoromethyl)phenyl]-4-phenyl-1H-imidazol-5-yl]-3-propan-2-ylsulfonylimidazo[4,5-b]pyridin-2-amine
CID 87616211
2-amino-6-[2-(2,6-difluorophenyl)-5-phenyl-1H-imidazol-4-yl]-N,N-dimethylbenzimidazole-1-sulfonamide;methanesulfonic acid
CID 11377433
3-amino-6-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]pyridine-2-carboxamide
CID 68867369
5-(1-butylimidazol-4-yl)-2-(2-chloro-6-fluorophenyl)-4-phenyl-1H-imidazole
CID 172825375
5-(2-tert-butyl-4-phenyl-1H-imidazol-5-yl)-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine
CID 87607413
[[5-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-yl]amino] methanesulfonate
CID 87616450
methanesulfonic acid;3-(2-methylpropyl)-5-(3-phenyl-1-propan-2-ylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
CID 87616634
5-(2-tert-butyl-4-phenyl-1H-imidazol-5-yl)-3-(cyclopropylmethyl)imidazo[4,5-b]pyridin-2-amine
CID 87616219
5-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-3-(2-methylpropyl)imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid
CID 87616830
6-[2-[2-fluoro-6-(trifluoromethyl)phenyl]-5-phenyl-1H-imidazol-4-yl]-1-propan-2-ylsulfonylbenzimidazol-2-amine
CID 10347330
[[5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-yl]amino]methanesulfonic acid
CID 175061112

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid?
The IUPAC name of 3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid (CID 87616607) is 3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid.
What is the SMILES notation for 3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid?
The canonical SMILES for 3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid is CCCCn1c(N)nc2ccc(-c3[nH]c(-c4c(F)cccc4F)nc3-c3ccccc3)nc21.CS(=O)(=O)O.
What is the InChIKey of 3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid?
The InChIKey is ALDADOXZVDFNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6.CH4O3S/c1-2-3-14-33-24-19(30-25(33)28)13-12-18(29-24)22-21(15-8-5-4-6-9-15)31-23(32-22)20-16(26)10-7-11-17(20)27;1-5(2,3)4/h4-13H,2-3,14H2,1H3,(H2,28,30)(H,31,32);1H3,(H,2,3,4).
What are the key properties of 3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid?
3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid has a molecular weight of 540.60 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[2-(2,6-difluorophenyl)-4-phenyl-1H-imidazol-5-yl]imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid is sourced from PubChem (CID 87616607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).