(3-fluorophenyl)-[[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]carbamoyl]azanium

C26H25FN5O4+ — CID 148535392

IUPAC(3-fluorophenyl)-[[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]carbamoyl]azanium
SMILESCOc1cc(Nc2cncc(-c3ccc(NC(=O)[NH2+]c4cccc(F)c4)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C26H24FN5O4/c1-34-22-12-20(13-23(35-2)25(22)36-3)29-24-15-28-14-21(32-24)16-7-9-18(10-8-16)30-26(33)31-19-6-4-5-17(27)11-19/h4-15H,1-3H3,(H,29,32)(H2,30,31,33)/p+1
InChIKeyMRCHNMWUWYQUMH-UHFFFAOYSA-O
MW490.52 g/mol
LogP4.48
Rot. Bonds8

About (3-fluorophenyl)-[[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]carbamoyl]azanium

(3-fluorophenyl)-[[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]carbamoyl]azanium (PubChem CID 148535392) has the molecular formula C26H25FN5O4+ and a molecular weight of 490.52 g/mol. Its IUPAC name is (3-fluorophenyl)-[[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]carbamoyl]azanium.

Molecular Properties

Compound Name(3-fluorophenyl)-[[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]carbamoyl]azanium
PubChem CID148535392
Molecular FormulaC26H25FN5O4+
Molecular Weight490.52 g/mol
Exact Mass490.19
IUPAC Name(3-fluorophenyl)-[[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]carbamoyl]azanium
SMILESCOc1cc(Nc2cncc(-c3ccc(NC(=O)[NH2+]c4cccc(F)c4)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C26H24FN5O4/c1-34-22-12-20(13-23(35-2)25(22)36-3)29-24-15-28-14-21(32-24)16-7-9-18(10-8-16)30-26(33)31-19-6-4-5-17(27)11-19/h4-15H,1-3H3,(H,29,32)(H2,30,31,33)/p+1
InChIKeyMRCHNMWUWYQUMH-UHFFFAOYSA-O
XLogP4.48
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]benzamide
CID 66912565
1-[3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]urea
CID 59343431
4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]benzamide
CID 11696578
N-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]formamide
CID 87201830
3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenol
CID 11595532
[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]methanol
CID 11710382
N-[4-[[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]amino]phenyl]acetamide
CID 24879331
N-[3-[6-(3,4-dimethoxy-5-methylanilino)pyrazin-2-yl]phenyl]acetamide
CID 155070797
6-(3-aminophenyl)-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine;propane
CID 143250197
2-thiophen-2-yl-N-[3-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]acetamide
CID 59343485
5-[[6-[4-[[hydroxy-[4-(trifluoromethyl)anilino]methyl]amino]phenyl]pyrazin-2-yl]amino]-2,3-dimethoxybenzaldehyde
CID 162603766
1-phenyl-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxyphenyl]urea
CID 59343415

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]carbamoyl]azanium?
The IUPAC name of (3-fluorophenyl)-[[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]carbamoyl]azanium (CID 148535392) is (3-fluorophenyl)-[[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]carbamoyl]azanium.
What is the SMILES notation for (3-fluorophenyl)-[[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]carbamoyl]azanium?
The canonical SMILES for (3-fluorophenyl)-[[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]carbamoyl]azanium is COc1cc(Nc2cncc(-c3ccc(NC(=O)[NH2+]c4cccc(F)c4)cc3)n2)cc(OC)c1OC.
What is the InChIKey of (3-fluorophenyl)-[[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]carbamoyl]azanium?
The InChIKey is MRCHNMWUWYQUMH-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24FN5O4/c1-34-22-12-20(13-23(35-2)25(22)36-3)29-24-15-28-14-21(32-24)16-7-9-18(10-8-16)30-26(33)31-19-6-4-5-17(27)11-19/h4-15H,1-3H3,(H,29,32)(H2,30,31,33)/p+1.
What are the key properties of (3-fluorophenyl)-[[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]carbamoyl]azanium?
(3-fluorophenyl)-[[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]carbamoyl]azanium has a molecular weight of 490.52 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]carbamoyl]azanium is sourced from PubChem (CID 148535392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).