2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride

C40H35ClF6N10O — CID 159534577

IUPAC2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride
SMILESCCC(=O)Cl.CCc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Nc1ccccc1Nc1cncc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H16F3N5.C17H14F3N5.C3H5ClO/c1-2-18-26-15-5-3-4-6-16(15)28(18)19-12-24-11-17(27-19)25-14-9-7-13(8-10-14)20(21,22)23;18-17(19,20)11-5-7-12(8-6-11)23-15-9-22-10-16(25-15)24-14-4-2-1-3-13(14)21;1-2-3(4)5/h3-12H,2H2,1H3,(H,25,27);1-10H,21H2,(H2,23,24,25);2H2,1H3
InChIKeyMDKTXKYMLYGKQS-UHFFFAOYSA-N
MW821.23 g/mol
LogP10.87
Rot. Bonds9

About 2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride

2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride (PubChem CID 159534577) has the molecular formula C40H35ClF6N10O and a molecular weight of 821.23 g/mol. Its IUPAC name is 2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride.

Molecular Properties

Compound Name2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride
PubChem CID159534577
Molecular FormulaC40H35ClF6N10O
Molecular Weight821.23 g/mol
Exact Mass820.26
IUPAC Name2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride
SMILESCCC(=O)Cl.CCc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Nc1ccccc1Nc1cncc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C20H16F3N5.C17H14F3N5.C3H5ClO/c1-2-18-26-15-5-3-4-6-16(15)28(18)19-12-24-11-17(27-19)25-14-9-7-13(8-10-14)20(21,22)23;18-17(19,20)11-5-7-12(8-6-11)23-15-9-22-10-16(25-15)24-14-4-2-1-3-13(14)21;1-2-3(4)5/h3-12H,2H2,1H3,(H,25,27);1-10H,21H2,(H2,23,24,25);2H2,1H3
InChIKeyMDKTXKYMLYGKQS-UHFFFAOYSA-N
XLogP10.87
TPSA148.56 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500821.23
LogP ≤ 510.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Abemaciclib
CID 46220502
1-[4-[[2-[[6-[2-(dimethylamino)pyridin-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 137479140
1-benzyl-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11620372
1-(3-(8-(Methyl(pyridin-4-ylmethyl)amino)imidazo[1,2-a]pyrazin-6-yl)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 11756320
N-[[4-[2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]acetamide
CID 58345032
2-[4-[5-(3-acetamidophenyl)-2-(2-amino-3-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]-N-(3-fluorophenyl)acetamide
CID 58345232
6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-N-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyrazin-2-yl]pyrimidin-4-amine
CID 122667328
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(6-fluoro-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-8-yl)pyrimidin-2-amine
CID 129102640
N-[4-(3-cyclohexyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]-6-[2-(dimethylamino)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 130196692
1-[4-[[2-[[6-[5-chloro-6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 137479135
1-[2-[[4-(3-tert-butyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-(dimethylamino)propan-1-one
CID 130196689
Tibremciclib
CID 146277756

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride?
The IUPAC name of 2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride (CID 159534577) is 2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride.
What is the SMILES notation for 2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride?
The canonical SMILES for 2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride is CCC(=O)Cl.CCc1nc2ccccc2n1-c1cncc(Nc2ccc(C(F)(F)F)cc2)n1.Nc1ccccc1Nc1cncc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride?
The InChIKey is MDKTXKYMLYGKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5.C17H14F3N5.C3H5ClO/c1-2-18-26-15-5-3-4-6-16(15)28(18)19-12-24-11-17(27-19)25-14-9-7-13(8-10-14)20(21,22)23;18-17(19,20)11-5-7-12(8-6-11)23-15-9-22-10-16(25-15)24-14-4-2-1-3-13(14)21;1-2-3(4)5/h3-12H,2H2,1H3,(H,25,27);1-10H,21H2,(H2,23,24,25);2H2,1H3.
What are the key properties of 2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride?
2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride has a molecular weight of 821.23 g/mol, XLogP of 10.87, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminophenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrazine-2,6-diamine;6-(2-ethylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]pyrazin-2-amine;propanoyl chloride is sourced from PubChem (CID 159534577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).