4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane

C31H47F3N8 — CID 144599713

IUPAC4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane
SMILESCC.CC/N=C/C(=C1C(=N/C2CCNCC2)/NC(c2ccnc(NC3CCN(CC(F)(F)F)CC3)c2)=NC/1C)C1CC1
InChIInChI=1S/C29H41F3N8.C2H6/c1-3-33-17-24(20-4-5-20)26-19(2)36-27(39-28(26)38-22-7-11-34-12-8-22)21-6-13-35-25(16-21)37-23-9-14-40(15-10-23)18-29(30,31)32;1-2/h6,13,16-17,19-20,22-23,34H,3-5,7-12,14-15,18H2,1-2H3,(H,35,37)(H,36,38,39);1-2H3/b26-24-,33-17+;
InChIKeyNDHWSXNNOXKYHC-NQWVIESMSA-N
MW588.77 g/mol
LogP5.23
Rot. Bonds8

About 4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane

4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane (PubChem CID 144599713) has the molecular formula C31H47F3N8 and a molecular weight of 588.77 g/mol. Its IUPAC name is 4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane.

Molecular Properties

Compound Name4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane
PubChem CID144599713
Molecular FormulaC31H47F3N8
Molecular Weight588.77 g/mol
Exact Mass588.39
IUPAC Name4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane
SMILESCC.CC/N=C/C(=C1C(=N/C2CCNCC2)/NC(c2ccnc(NC3CCN(CC(F)(F)F)CC3)c2)=NC/1C)C1CC1
InChIInChI=1S/C29H41F3N8.C2H6/c1-3-33-17-24(20-4-5-20)26-19(2)36-27(39-28(26)38-22-7-11-34-12-8-22)21-6-13-35-25(16-21)37-23-9-14-40(15-10-23)18-29(30,31)32;1-2/h6,13,16-17,19-20,22-23,34H,3-5,7-12,14-15,18H2,1-2H3,(H,35,37)(H,36,38,39);1-2H3/b26-24-,33-17+;
InChIKeyNDHWSXNNOXKYHC-NQWVIESMSA-N
XLogP5.23
TPSA89.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.77
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane with MolForge

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Related Compounds

1-[3-(Trifluoromethyl)pyridin-2-yl]piperazine
CID 2777786
Nct-502
CID 49853368
1-[4-(Trifluoromethyl)pyridin-2-yl]piperazine
CID 11218492
N''-cyano-N-(3-(4-(pyridin-2-yl)piperazin-1-yl)propyl)isonicotinamidine
CID 46861872
5-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-N-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 145960008
N'-hydroxy-6-{4-[3-(trifluoromethyl)pyridin-2-yl]piperazino}pyridine-3-carboximidamide
CID 9580697
Cyclohexyl-(6-piperazin-1-yl-4-trifluoromethyl[2,4'']bipyridinyl-2''-yl)amine
CID 46899904
Cyclohexyl-(4-difluoromethyl-6-piperazin-1-yl[2,4'']bipyridinyl-2''-yl)amine
CID 46899905
N-(4,6-dimethylpyridin-2-yl)-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbothioamide
CID 49853307
N-(4-methylpyridin-2-yl)-4-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbothioamide
CID 53257098
6-(2-piperazin-1-ylpyridin-4-yl)-N-[4-(trifluoromethyl)pyridin-2-yl]pyridin-2-amine
CID 56947357
6-[2-(4-aminopiperidin-1-yl)-4-pyridinyl]-N-(4-methyl-2-pyridinyl)pyridin-2-amine
CID 56949221

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane?
The IUPAC name of 4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane (CID 144599713) is 4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane.
What is the SMILES notation for 4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane?
The canonical SMILES for 4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane is CC.CC/N=C/C(=C1C(=N/C2CCNCC2)/NC(c2ccnc(NC3CCN(CC(F)(F)F)CC3)c2)=NC/1C)C1CC1.
What is the InChIKey of 4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane?
The InChIKey is NDHWSXNNOXKYHC-NQWVIESMSA-N. The full InChI is InChI=1S/C29H41F3N8.C2H6/c1-3-33-17-24(20-4-5-20)26-19(2)36-27(39-28(26)38-22-7-11-34-12-8-22)21-6-13-35-25(16-21)37-23-9-14-40(15-10-23)18-29(30,31)32;1-2/h6,13,16-17,19-20,22-23,34H,3-5,7-12,14-15,18H2,1-2H3,(H,35,37)(H,36,38,39);1-2H3/b26-24-,33-17+;.
What are the key properties of 4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane?
4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane has a molecular weight of 588.77 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-5-(1-cyclopropyl-2-ethyliminoethylidene)-4-methyl-6-piperidin-4-ylimino-1,4-dihydropyrimidin-2-yl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridin-2-amine;ethane is sourced from PubChem (CID 144599713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).