3-methyl-2-(trifluoromethyl)-5-N,6-N-bis[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyrazine-5,6-diamine

C21H13F9N6 — CID 142482631

IUPAC3-methyl-2-(trifluoromethyl)-5-N,6-N-bis[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyrazine-5,6-diamine
SMILESCn1c(C(F)(F)F)nc2nc(Nc3ccccc3C(F)(F)F)c(Nc3ccccc3C(F)(F)F)nc21
InChIInChI=1S/C21H13F9N6/c1-36-17-16(35-18(36)21(28,29)30)33-14(31-12-8-4-2-6-10(12)19(22,23)24)15(34-17)32-13-9-5-3-7-11(13)20(25,26)27/h2-9H,1H3,(H,31,33)(H,32,34)
InChIKeyAFVFLCCLNFGRKL-UHFFFAOYSA-N
MW520.36 g/mol
LogP6.91
Rot. Bonds4

About 3-methyl-2-(trifluoromethyl)-5-N,6-N-bis[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyrazine-5,6-diamine

3-methyl-2-(trifluoromethyl)-5-N,6-N-bis[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyrazine-5,6-diamine (PubChem CID 142482631) has the molecular formula C21H13F9N6 and a molecular weight of 520.36 g/mol. Its IUPAC name is 3-methyl-2-(trifluoromethyl)-5-N,6-N-bis[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyrazine-5,6-diamine.

Molecular Properties

Compound Name3-methyl-2-(trifluoromethyl)-5-N,6-N-bis[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyrazine-5,6-diamine
PubChem CID142482631
Molecular FormulaC21H13F9N6
Molecular Weight520.36 g/mol
Exact Mass520.11
IUPAC Name3-methyl-2-(trifluoromethyl)-5-N,6-N-bis[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyrazine-5,6-diamine
SMILESCn1c(C(F)(F)F)nc2nc(Nc3ccccc3C(F)(F)F)c(Nc3ccccc3C(F)(F)F)nc21
InChIInChI=1S/C21H13F9N6/c1-36-17-16(35-18(36)21(28,29)30)33-14(31-12-8-4-2-6-10(12)19(22,23)24)15(34-17)32-13-9-5-3-7-11(13)20(25,26)27/h2-9H,1H3,(H,31,33)(H,32,34)
InChIKeyAFVFLCCLNFGRKL-UHFFFAOYSA-N
XLogP6.91
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.36
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-N,6-N-bis(2-fluorophenyl)-3-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine
CID 142482638
6-N-(2-fluorophenyl)-3-methyl-5-N-phenyl-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine
CID 135387951
6-N-(2-fluorophenyl)-5-N-(3-fluorophenyl)-3-methyl-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine
CID 135387744
3-methyl-5-N,6-N-bis[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[4,5-b]pyrazine-5,6-diamine
CID 142482647
5-N,5-N-dimethyl-6-N-[2-(trifluoromethyl)phenyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 56696238
5-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 80762862
2-N,2-N-dimethyl-1-N-[2-(trifluoromethyl)phenyl]benzene-1,2-diamine
CID 155291177
2,5-dichloro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 79632372
5-amino-6-[2-(trifluoromethyl)anilino]pyridine-2-carboxamide
CID 114405028
4-N-(2-ethoxyphenyl)-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22545702
5-bromo-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 66339922
6-N-phenyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22545606

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(trifluoromethyl)-5-N,6-N-bis[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyrazine-5,6-diamine?
The IUPAC name of 3-methyl-2-(trifluoromethyl)-5-N,6-N-bis[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyrazine-5,6-diamine (CID 142482631) is 3-methyl-2-(trifluoromethyl)-5-N,6-N-bis[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyrazine-5,6-diamine.
What is the SMILES notation for 3-methyl-2-(trifluoromethyl)-5-N,6-N-bis[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyrazine-5,6-diamine?
The canonical SMILES for 3-methyl-2-(trifluoromethyl)-5-N,6-N-bis[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyrazine-5,6-diamine is Cn1c(C(F)(F)F)nc2nc(Nc3ccccc3C(F)(F)F)c(Nc3ccccc3C(F)(F)F)nc21.
What is the InChIKey of 3-methyl-2-(trifluoromethyl)-5-N,6-N-bis[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyrazine-5,6-diamine?
The InChIKey is AFVFLCCLNFGRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F9N6/c1-36-17-16(35-18(36)21(28,29)30)33-14(31-12-8-4-2-6-10(12)19(22,23)24)15(34-17)32-13-9-5-3-7-11(13)20(25,26)27/h2-9H,1H3,(H,31,33)(H,32,34).
What are the key properties of 3-methyl-2-(trifluoromethyl)-5-N,6-N-bis[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyrazine-5,6-diamine?
3-methyl-2-(trifluoromethyl)-5-N,6-N-bis[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyrazine-5,6-diamine has a molecular weight of 520.36 g/mol, XLogP of 6.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(trifluoromethyl)-5-N,6-N-bis[2-(trifluoromethyl)phenyl]imidazo[4,5-b]pyrazine-5,6-diamine is sourced from PubChem (CID 142482631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).