4-[2-[3-[(E)-cyclopropylmethylideneamino]-2-[(Z)-prop-1-enyl]-4,5-dihydroimidazol-4-yl]ethynyl]-N-methylpyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde

C31H36F3N7O — CID 144888903

IUPAC4-[2-[3-[(E)-cyclopropylmethylideneamino]-2-[(Z)-prop-1-enyl]-4,5-dihydroimidazol-4-yl]ethynyl]-N-methylpyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde
SMILESC/C=C\C1=NCC(C#Cc2ccnc(NC)c2)N1/N=C/C1CC1.O=Cc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H21N5.C13H15F3N2O/c1-3-4-18-21-13-16(23(18)22-12-15-5-6-15)8-7-14-9-10-20-17(11-14)19-2;14-13(15,16)12-7-10(9-19)1-2-11(12)8-18-5-3-17-4-6-18/h3-4,9-12,15-16H,5-6,13H2,1-2H3,(H,19,20);1-2,7,9,17H,3-6,8H2/b4-3-,22-12+;
InChIKeyHJLHPOSNOPGLIG-BOBPDFDBSA-N
MW579.67 g/mol
LogP4.45
Rot. Bonds7

About 4-[2-[3-[(E)-cyclopropylmethylideneamino]-2-[(Z)-prop-1-enyl]-4,5-dihydroimidazol-4-yl]ethynyl]-N-methylpyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde

4-[2-[3-[(E)-cyclopropylmethylideneamino]-2-[(Z)-prop-1-enyl]-4,5-dihydroimidazol-4-yl]ethynyl]-N-methylpyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde (PubChem CID 144888903) has the molecular formula C31H36F3N7O and a molecular weight of 579.67 g/mol. Its IUPAC name is 4-[2-[3-[(E)-cyclopropylmethylideneamino]-2-[(Z)-prop-1-enyl]-4,5-dihydroimidazol-4-yl]ethynyl]-N-methylpyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[2-[3-[(E)-cyclopropylmethylideneamino]-2-[(Z)-prop-1-enyl]-4,5-dihydroimidazol-4-yl]ethynyl]-N-methylpyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde
PubChem CID144888903
Molecular FormulaC31H36F3N7O
Molecular Weight579.67 g/mol
Exact Mass579.29
IUPAC Name4-[2-[3-[(E)-cyclopropylmethylideneamino]-2-[(Z)-prop-1-enyl]-4,5-dihydroimidazol-4-yl]ethynyl]-N-methylpyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde
SMILESC/C=C\C1=NCC(C#Cc2ccnc(NC)c2)N1/N=C/C1CC1.O=Cc1ccc(CN2CCNCC2)c(C(F)(F)F)c1
InChIInChI=1S/C18H21N5.C13H15F3N2O/c1-3-4-18-21-13-16(23(18)22-12-15-5-6-15)8-7-14-9-10-20-17(11-14)19-2;14-13(15,16)12-7-10(9-19)1-2-11(12)8-18-5-3-17-4-6-18/h3-4,9-12,15-16H,5-6,13H2,1-2H3,(H,19,20);1-2,7,9,17H,3-6,8H2/b4-3-,22-12+;
InChIKeyHJLHPOSNOPGLIG-BOBPDFDBSA-N
XLogP4.45
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.67
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-4-[2-(6-methylimidazo[1,2-b]pyridazin-3-yl)ethynyl]pyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde
CID 144888868
4-bromo-N-methylpyridin-2-amine;tert-butyl 4-[[4-formyl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 144888793
N-methyl-4-[2-(6-pyridin-3-ylimidazo[1,2-b]pyridazin-3-yl)ethynyl]-3,4-dihydropyridin-6-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde
CID 144888969
N-[4-[2-(2,3-dihydroimidazo[1,2-a]pyridin-3-yl)ethynyl]-2-pyridinyl]-4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 144888698
N-(4-bromo-2-pyridinyl)-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 123646492
N-[4-[2-(6-amino-1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 144888679
N-[4-[2-[6-[acetyl(methyl)amino]imidazo[1,2-b]pyridazin-3-yl]ethynyl]-2-pyridinyl]-4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzamide
CID 162595890
N-[4-[2-(6-amino-5-methanimidoyl-3-pyridinyl)ethynyl]-2-pyridinyl]formamide;N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 144888620
4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-[2-[5-(methylamino)-3-pyridinyl]ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 123281405
4-(piperazin-1-ylmethyl)-N-[4-[2-(6-propan-2-yloxyimidazo[1,2-b]pyridazin-3-yl)ethynyl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 123881371
4-fluoro-3-(piperazin-1-ylmethyl)benzaldehyde
CID 105479101
2-(piperazin-1-ylmethyl)pyridine-4-carbaldehyde
CID 84778549

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(E)-cyclopropylmethylideneamino]-2-[(Z)-prop-1-enyl]-4,5-dihydroimidazol-4-yl]ethynyl]-N-methylpyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[2-[3-[(E)-cyclopropylmethylideneamino]-2-[(Z)-prop-1-enyl]-4,5-dihydroimidazol-4-yl]ethynyl]-N-methylpyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde (CID 144888903) is 4-[2-[3-[(E)-cyclopropylmethylideneamino]-2-[(Z)-prop-1-enyl]-4,5-dihydroimidazol-4-yl]ethynyl]-N-methylpyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[2-[3-[(E)-cyclopropylmethylideneamino]-2-[(Z)-prop-1-enyl]-4,5-dihydroimidazol-4-yl]ethynyl]-N-methylpyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[2-[3-[(E)-cyclopropylmethylideneamino]-2-[(Z)-prop-1-enyl]-4,5-dihydroimidazol-4-yl]ethynyl]-N-methylpyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde is C/C=C\C1=NCC(C#Cc2ccnc(NC)c2)N1/N=C/C1CC1.O=Cc1ccc(CN2CCNCC2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[2-[3-[(E)-cyclopropylmethylideneamino]-2-[(Z)-prop-1-enyl]-4,5-dihydroimidazol-4-yl]ethynyl]-N-methylpyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde?
The InChIKey is HJLHPOSNOPGLIG-BOBPDFDBSA-N. The full InChI is InChI=1S/C18H21N5.C13H15F3N2O/c1-3-4-18-21-13-16(23(18)22-12-15-5-6-15)8-7-14-9-10-20-17(11-14)19-2;14-13(15,16)12-7-10(9-19)1-2-11(12)8-18-5-3-17-4-6-18/h3-4,9-12,15-16H,5-6,13H2,1-2H3,(H,19,20);1-2,7,9,17H,3-6,8H2/b4-3-,22-12+;.
What are the key properties of 4-[2-[3-[(E)-cyclopropylmethylideneamino]-2-[(Z)-prop-1-enyl]-4,5-dihydroimidazol-4-yl]ethynyl]-N-methylpyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde?
4-[2-[3-[(E)-cyclopropylmethylideneamino]-2-[(Z)-prop-1-enyl]-4,5-dihydroimidazol-4-yl]ethynyl]-N-methylpyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde has a molecular weight of 579.67 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(E)-cyclopropylmethylideneamino]-2-[(Z)-prop-1-enyl]-4,5-dihydroimidazol-4-yl]ethynyl]-N-methylpyridin-2-amine;4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 144888903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).