acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine

C35H32FN7 — CID 145037882

IUPACacetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine
SMILESC#C.C=C/C=C(/c1ccccn1)c1nc(Cc2c(N)ncc(-c3cncc(NC(=C)Cc4ccccc4)c3)c2F)[nH]c1C
InChIInChI=1S/C33H30FN7.C2H2/c1-4-10-26(29-13-8-9-14-37-29)32-22(3)40-30(41-32)17-27-31(34)28(20-38-33(27)35)24-16-25(19-36-18-24)39-21(2)15-23-11-6-5-7-12-23;1-2/h4-14,16,18-20,39H,1-2,15,17H2,3H3,(H2,35,38)(H,40,41);1-2H/b26-10-;
InChIKeyRDAZCWAXACBJTI-ZWPXJISISA-N
MW569.69 g/mol
LogP6.92
Rot. Bonds10

About acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine

acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine (PubChem CID 145037882) has the molecular formula C35H32FN7 and a molecular weight of 569.69 g/mol. Its IUPAC name is acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine.

Molecular Properties

Compound Nameacetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine
PubChem CID145037882
Molecular FormulaC35H32FN7
Molecular Weight569.69 g/mol
Exact Mass569.27
IUPAC Nameacetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine
SMILESC#C.C=C/C=C(/c1ccccn1)c1nc(Cc2c(N)ncc(-c3cncc(NC(=C)Cc4ccccc4)c3)c2F)[nH]c1C
InChIInChI=1S/C33H30FN7.C2H2/c1-4-10-26(29-13-8-9-14-37-29)32-22(3)40-30(41-32)17-27-31(34)28(20-38-33(27)35)24-16-25(19-36-18-24)39-21(2)15-23-11-6-5-7-12-23;1-2/h4-14,16,18-20,39H,1-2,15,17H2,3H3,(H2,35,38)(H,40,41);1-2H/b26-10-;
InChIKeyRDAZCWAXACBJTI-ZWPXJISISA-N
XLogP6.92
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.69
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine with MolForge

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Related Compounds

acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine
CID 145036018
5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145036385
acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine
CID 145036918
5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145253795
4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline
CID 145036107
4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline
CID 145037071
N-but-1-en-2-yl-5-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine;ethane
CID 145253078
2-N-[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-1-N,1-N-dimethylprop-2-ene-1,2-diamine
CID 145038200
N-(1-cyclopentylethenyl)-5-[3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
CID 145246558
acetylene;ethane;2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
CID 145036575
N-(3-phenylprop-1-en-2-yl)-5-[3-(4-pyridin-2-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 145245179
2-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
CID 145036576

Frequently Asked Questions

What is the IUPAC name of acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine?
The IUPAC name of acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine (CID 145037882) is acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine.
What is the SMILES notation for acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine?
The canonical SMILES for acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine is C#C.C=C/C=C(/c1ccccn1)c1nc(Cc2c(N)ncc(-c3cncc(NC(=C)Cc4ccccc4)c3)c2F)[nH]c1C.
What is the InChIKey of acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine?
The InChIKey is RDAZCWAXACBJTI-ZWPXJISISA-N. The full InChI is InChI=1S/C33H30FN7.C2H2/c1-4-10-26(29-13-8-9-14-37-29)32-22(3)40-30(41-32)17-27-31(34)28(20-38-33(27)35)24-16-25(19-36-18-24)39-21(2)15-23-11-6-5-7-12-23;1-2/h4-14,16,18-20,39H,1-2,15,17H2,3H3,(H2,35,38)(H,40,41);1-2H/b26-10-;.
What are the key properties of acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine?
acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine has a molecular weight of 569.69 g/mol, XLogP of 6.92, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine is sourced from PubChem (CID 145037882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).