methyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate

C24H26F3N5O2S — CID 168888958

IUPACmethyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate
SMILESCCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc(C(=O)OC)cs2)n1
InChIInChI=1S/C24H26F3N5O2S/c1-4-15-11-17(32-9-7-31(2)8-10-32)5-6-19(15)29-23-28-13-18(24(25,26)27)21(30-23)20-12-16(14-35-20)22(33)34-3/h5-6,11-14H,4,7-10H2,1-3H3,(H,28,29,30)
InChIKeyOIXBEHZLSMZSGS-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.07
Rot. Bonds6

About methyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate

methyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate (PubChem CID 168888958) has the molecular formula C24H26F3N5O2S and a molecular weight of 505.57 g/mol. Its IUPAC name is methyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate
PubChem CID168888958
Molecular FormulaC24H26F3N5O2S
Molecular Weight505.57 g/mol
Exact Mass505.18
IUPAC Namemethyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate
SMILESCCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc(C(=O)OC)cs2)n1
InChIInChI=1S/C24H26F3N5O2S/c1-4-15-11-17(32-9-7-31(2)8-10-32)5-6-19(15)29-23-28-13-18(24(25,26)27)21(30-23)20-12-16(14-35-20)22(33)34-3/h5-6,11-14H,4,7-10H2,1-3H3,(H,28,29,30)
InChIKeyOIXBEHZLSMZSGS-UHFFFAOYSA-N
XLogP5.07
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(7-ethyl-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylic acid
CID 168889352
7-[2-[2-ethyl-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170570024
4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 177203937
4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170569798
7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate
CID 168889212
7-[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,2,3,4-tetrahydrothieno[2,3-e][1,4]diazepin-5-one
CID 168889170
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one
CID 177204130
7-[2-[2-ethyl-4-[(3R)-3-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170317560
7-[2-[2-ethyl-4-[3-[2-methoxyethyl(methyl)amino]pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170317819
5-[2-[[4-methyl-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxamide
CID 168888645
4-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889099

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate?
The IUPAC name of methyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate (CID 168888958) is methyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate is CCc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc(C(=O)OC)cs2)n1.
What is the InChIKey of methyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate?
The InChIKey is OIXBEHZLSMZSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2S/c1-4-15-11-17(32-9-7-31(2)8-10-32)5-6-19(15)29-23-28-13-18(24(25,26)27)21(30-23)20-12-16(14-35-20)22(33)34-3/h5-6,11-14H,4,7-10H2,1-3H3,(H,28,29,30).
What are the key properties of methyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate?
methyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate has a molecular weight of 505.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate is sourced from PubChem (CID 168888958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).