N-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine

C34H40N8 — CID 145245125

IUPACN-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine
SMILESC=C(CC1CCCCC1)Nc1cncc(/C(C)=C/C=c2/[nH]nc(C(=C)Nc3ccnc(-n4cnc(C)c4)c3C)c2=C)c1
InChIInChI=1S/C34H40N8/c1-22(29-17-30(19-35-18-29)38-23(2)16-28-10-8-7-9-11-28)12-13-32-25(4)33(41-40-32)27(6)39-31-14-15-36-34(26(31)5)42-20-24(3)37-21-42/h12-15,17-21,28,38,40H,2,4,6-11,16H2,1,3,5H3,(H,36,39)/b22-12+,32-13+
InChIKeyVQHHJQPSWLFIIQ-YYPUDPPESA-N
MW560.75 g/mol
LogP6.28
Rot. Bonds10

About N-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine

N-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine (PubChem CID 145245125) has the molecular formula C34H40N8 and a molecular weight of 560.75 g/mol. Its IUPAC name is N-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine.

Molecular Properties

Compound NameN-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine
PubChem CID145245125
Molecular FormulaC34H40N8
Molecular Weight560.75 g/mol
Exact Mass560.34
IUPAC NameN-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine
SMILESC=C(CC1CCCCC1)Nc1cncc(/C(C)=C/C=c2/[nH]nc(C(=C)Nc3ccnc(-n4cnc(C)c4)c3C)c2=C)c1
InChIInChI=1S/C34H40N8/c1-22(29-17-30(19-35-18-29)38-23(2)16-28-10-8-7-9-11-28)12-13-32-25(4)33(41-40-32)27(6)39-31-14-15-36-34(26(31)5)42-20-24(3)37-21-42/h12-15,17-21,28,38,40H,2,4,6-11,16H2,1,3,5H3,(H,36,39)/b22-12+,32-13+
InChIKeyVQHHJQPSWLFIIQ-YYPUDPPESA-N
XLogP6.28
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine with MolForge

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Related Compounds

N-[1-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-pyridin-3-ylpyridin-4-amine
CID 126564647
5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
CID 126558979
N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine;ethane
CID 145252916
N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
CID 145254360
1-N,1-N-dimethyl-2-N-[5-[(E,4E)-4-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]prop-2-ene-1,2-diamine
CID 145250924
5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
CID 145254456
2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine
CID 145033517
N-(1-cyclobutylethenyl)-5-[(E,4E)-4-[(4Z)-4-ethylidene-3-(4-piperidin-1-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
CID 145244741
2-cyclohexyl-N-[5-[3-[4-(4-methylimidazol-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]acetamide
CID 136944361
N-[1-[(4Z,5E)-4-[2-[5-(1-cyclobutylethenylamino)-3-pyridinyl]-1-fluoroprop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(5-methylthiophen-2-yl)pyridin-4-amine
CID 145033735
3-methyl-2-(4-methylpiperazin-1-yl)-N-[1-[5-(5-methyl-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]ethenyl]pyridin-4-amine
CID 145245014
5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145253316

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine?
The IUPAC name of N-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine (CID 145245125) is N-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine.
What is the SMILES notation for N-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine?
The canonical SMILES for N-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine is C=C(CC1CCCCC1)Nc1cncc(/C(C)=C/C=c2/[nH]nc(C(=C)Nc3ccnc(-n4cnc(C)c4)c3C)c2=C)c1.
What is the InChIKey of N-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine?
The InChIKey is VQHHJQPSWLFIIQ-YYPUDPPESA-N. The full InChI is InChI=1S/C34H40N8/c1-22(29-17-30(19-35-18-29)38-23(2)16-28-10-8-7-9-11-28)12-13-32-25(4)33(41-40-32)27(6)39-31-14-15-36-34(26(31)5)42-20-24(3)37-21-42/h12-15,17-21,28,38,40H,2,4,6-11,16H2,1,3,5H3,(H,36,39)/b22-12+,32-13+.
What are the key properties of N-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine?
N-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine has a molecular weight of 560.75 g/mol, XLogP of 6.28, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine is sourced from PubChem (CID 145245125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).