4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine

C70H107F3N18S — CID 159202094

IUPAC4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine
SMILESCC(C)Cc1nccs1.CC(C)Nc1ccccn1.CC(C)Nc1cccnc1.CC(C)Nc1ccncc1.CC(C)Nc1ccncn1.CC(C)Nc1ncccn1.CCN1CCN(c2ccc(NC(C)C)cc2C(F)(F)F)CC1.Cc1ncccc1NC(C)C
InChIInChI=1S/C16H24F3N3.C9H14N2.3C8H12N2.2C7H11N3.C7H11NS/c1-4-21-7-9-22(10-8-21)15-6-5-13(20-12(2)3)11-14(15)16(17,18)19;1-7(2)11-9-5-4-6-10-8(9)3;1-7(2)10-8-3-5-9-6-4-8;1-7(2)10-8-4-3-5-9-6-8;1-7(2)10-8-5-3-4-6-9-8;1-6(2)10-7-3-4-8-5-9-7;1-6(2)10-7-8-4-3-5-9-7;1-6(2)5-7-8-3-4-9-7/h5-6,11-12,20H,4,7-10H2,1-3H3;4-7,11H,1-3H3;3-7H,1-2H3,(H,9,10);3-7,10H,1-2H3;3-7H,1-2H3,(H,9,10);2*3-6H,1-2H3,(H,8,9,10);3-4,6H,5H2,1-2H3
InChIKeyKPKOLZYXWSMLHB-UHFFFAOYSA-N
MW1289.81 g/mol
LogP16.52
Rot. Bonds18

About 4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine

4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine (PubChem CID 159202094) has the molecular formula C70H107F3N18S and a molecular weight of 1289.81 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine
PubChem CID159202094
Molecular FormulaC70H107F3N18S
Molecular Weight1289.81 g/mol
Exact Mass1288.86
IUPAC Name4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine
SMILESCC(C)Cc1nccs1.CC(C)Nc1ccccn1.CC(C)Nc1cccnc1.CC(C)Nc1ccncc1.CC(C)Nc1ccncn1.CC(C)Nc1ncccn1.CCN1CCN(c2ccc(NC(C)C)cc2C(F)(F)F)CC1.Cc1ncccc1NC(C)C
InChIInChI=1S/C16H24F3N3.C9H14N2.3C8H12N2.2C7H11N3.C7H11NS/c1-4-21-7-9-22(10-8-21)15-6-5-13(20-12(2)3)11-14(15)16(17,18)19;1-7(2)11-9-5-4-6-10-8(9)3;1-7(2)10-8-3-5-9-6-4-8;1-7(2)10-8-4-3-5-9-6-8;1-7(2)10-8-5-3-4-6-9-8;1-6(2)10-7-3-4-8-5-9-7;1-6(2)10-7-8-4-3-5-9-7;1-6(2)5-7-8-3-4-9-7/h5-6,11-12,20H,4,7-10H2,1-3H3;4-7,11H,1-3H3;3-7H,1-2H3,(H,9,10);3-7,10H,1-2H3;3-7H,1-2H3,(H,9,10);2*3-6H,1-2H3,(H,8,9,10);3-4,6H,5H2,1-2H3
InChIKeyKPKOLZYXWSMLHB-UHFFFAOYSA-N
XLogP16.52
TPSA206.70 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001289.81
LogP ≤ 516.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 145979645
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991173
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 155546230
4-N-(2-methylphenyl)-2-piperazin-1-yl-8-N-(1,3-thiazol-2-ylmethyl)pyrimido[5,4-d]pyrimidine-4,8-diamine
CID 70681166
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-pyrazin-2-ylpyrimidin-2-amine
CID 155518287
N-[4-(3-aminopiperidin-1-yl)-3-pyridinyl]-2-(1,3-thiazol-2-yl)quinazolin-8-amine
CID 46186521
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-[3-(1,3-thiazol-2-yl)phenyl]quinazolin-8-amine
CID 58386824
US11685744, Example 64
CID 168474654
4-[2-(1-ethylsulfonylpiperidin-4-yl)-4-(4-fluorophenyl)-1,3-thiazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 168867735
2-[2-[[2-Methyl-5-[6-[2-(4-methylpiperazin-1-yl)ethyl]pyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
CID 168268160
N-(1-benzylpiperidin-4-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)thieno[3,2-d]pyrimidin-4-amine
CID 122191218
2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-pyrazin-2-yl-6-(1,3-thiazol-2-yl)pyrimidine-2,4-diamine
CID 56600193

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine (CID 159202094) is 4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine is CC(C)Cc1nccs1.CC(C)Nc1ccccn1.CC(C)Nc1cccnc1.CC(C)Nc1ccncc1.CC(C)Nc1ccncn1.CC(C)Nc1ncccn1.CCN1CCN(c2ccc(NC(C)C)cc2C(F)(F)F)CC1.Cc1ncccc1NC(C)C.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine?
The InChIKey is KPKOLZYXWSMLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3.C9H14N2.3C8H12N2.2C7H11N3.C7H11NS/c1-4-21-7-9-22(10-8-21)15-6-5-13(20-12(2)3)11-14(15)16(17,18)19;1-7(2)11-9-5-4-6-10-8(9)3;1-7(2)10-8-3-5-9-6-4-8;1-7(2)10-8-4-3-5-9-6-8;1-7(2)10-8-5-3-4-6-9-8;1-6(2)10-7-3-4-8-5-9-7;1-6(2)10-7-8-4-3-5-9-7;1-6(2)5-7-8-3-4-9-7/h5-6,11-12,20H,4,7-10H2,1-3H3;4-7,11H,1-3H3;3-7H,1-2H3,(H,9,10);3-7,10H,1-2H3;3-7H,1-2H3,(H,9,10);2*3-6H,1-2H3,(H,8,9,10);3-4,6H,5H2,1-2H3.
What are the key properties of 4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine?
4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine has a molecular weight of 1289.81 g/mol, XLogP of 16.52, 18 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-N-propan-2-yl-3-(trifluoromethyl)aniline;2-methyl-N-propan-2-ylpyridin-3-amine;2-(2-methylpropyl)-1,3-thiazole;N-propan-2-ylpyridin-2-amine;N-propan-2-ylpyridin-3-amine;N-propan-2-ylpyridin-4-amine;N-propan-2-ylpyrimidin-2-amine;N-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 159202094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).