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

C33H36N6 — CID 126564647

IUPACN-[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
SMILESC=C(Nc1ccnc(-c2cccnc2)c1C)c1n[nH]/c(=C/C=C(\C)c2cncc(CC3CCCCC3)c2)c1=C
InChIInChI=1S/C33H36N6/c1-22(29-18-27(19-35-21-29)17-26-9-6-5-7-10-26)12-13-31-24(3)32(39-38-31)25(4)37-30-14-16-36-33(23(30)2)28-11-8-15-34-20-28/h8,11-16,18-21,26,38H,3-7,9-10,17H2,1-2H3,(H,36,37)/b22-12+,31-13+
InChIKeyNEJXRVBKBRSDEJ-XVPSYLIKSA-N
MW516.69 g/mol
LogP6.07
Rot. Bonds8

About 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

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 (PubChem CID 126564647) has the molecular formula C33H36N6 and a molecular weight of 516.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID126564647
Molecular FormulaC33H36N6
Molecular Weight516.69 g/mol
Exact Mass516.30
IUPAC NameN-[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
SMILESC=C(Nc1ccnc(-c2cccnc2)c1C)c1n[nH]/c(=C/C=C(\C)c2cncc(CC3CCCCC3)c2)c1=C
InChIInChI=1S/C33H36N6/c1-22(29-18-27(19-35-21-29)17-26-9-6-5-7-10-26)12-13-31-24(3)32(39-38-31)25(4)37-30-14-16-36-33(23(30)2)28-11-8-15-34-20-28/h8,11-16,18-21,26,38H,3-7,9-10,17H2,1-2H3,(H,36,37)/b22-12+,31-13+
InChIKeyNEJXRVBKBRSDEJ-XVPSYLIKSA-N
XLogP6.07
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(Nc1ccnc(-c2cccnc2)c1C)c1n[nH]/c(=C/C=C(\C)c2cncc(CC3CCCCC3)c2)c1=C.
What is the InChIKey of 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?
The InChIKey is NEJXRVBKBRSDEJ-XVPSYLIKSA-N. The full InChI is InChI=1S/C33H36N6/c1-22(29-18-27(19-35-21-29)17-26-9-6-5-7-10-26)12-13-31-24(3)32(39-38-31)25(4)37-30-14-16-36-33(23(30)2)28-11-8-15-34-20-28/h8,11-16,18-21,26,38H,3-7,9-10,17H2,1-2H3,(H,36,37)/b22-12+,31-13+.
What are the key properties of 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?
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 has a molecular weight of 516.69 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126564647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).