acetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine

C39H37N5 — CID 145249690

IUPACacetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine
SMILESC#C.C=C(Cc1nc(-c2cncc(NC(=C)c3ccccc3)c2)ccc1N)Nc1cccc(-c2ccc3c(c2)CCC3)c1C
InChIInChI=1S/C37H35N5.C2H2/c1-24(40-35-14-8-13-33(25(35)2)30-16-15-28-11-7-12-29(28)20-30)19-37-34(38)17-18-36(42-37)31-21-32(23-39-22-31)41-26(3)27-9-5-4-6-10-27;1-2/h4-6,8-10,13-18,20-23,40-41H,1,3,7,11-12,19,38H2,2H3;1-2H
InChIKeyGFPYKKHXZOFARH-UHFFFAOYSA-N
MW575.76 g/mol
LogP8.69
Rot. Bonds9

About acetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine

acetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine (PubChem CID 145249690) has the molecular formula C39H37N5 and a molecular weight of 575.76 g/mol. Its IUPAC name is acetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine.

Molecular Properties

Compound Nameacetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine
PubChem CID145249690
Molecular FormulaC39H37N5
Molecular Weight575.76 g/mol
Exact Mass575.30
IUPAC Nameacetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine
SMILESC#C.C=C(Cc1nc(-c2cncc(NC(=C)c3ccccc3)c2)ccc1N)Nc1cccc(-c2ccc3c(c2)CCC3)c1C
InChIInChI=1S/C37H35N5.C2H2/c1-24(40-35-14-8-13-33(25(35)2)30-16-15-28-11-7-12-29(28)20-30)19-37-34(38)17-18-36(42-37)31-21-32(23-39-22-31)41-26(3)27-9-5-4-6-10-27;1-2/h4-6,8-10,13-18,20-23,40-41H,1,3,7,11-12,19,38H2,2H3;1-2H
InChIKeyGFPYKKHXZOFARH-UHFFFAOYSA-N
XLogP8.69
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze acetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine with MolForge

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Related Compounds

N-[3-[2-amino-5-[5-(but-1-en-2-ylamino)-3-pyridinyl]phenyl]buta-1,3-dien-2-yl]-5-(3-fluorophenyl)-4-methylpyridin-3-amine;ethane
CID 145308449
4-(2,3-dihydro-1H-inden-5-yl)-3-methyl-N-[1-(5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)ethenyl]pyridin-2-amine
CID 145253538
5-(2,3-dimethylphenyl)-2,3-dihydro-1H-indene
CID 173291568
ethane;5-[3-[4-(4-fluorophenyl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine;4-(4-fluorophenyl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 145034639
N-(1-phenylethenyl)-5-[3-(4-pyridin-4-yl-1H-imidazo[4,5-c]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 145244745
N-(1-phenylethenyl)-5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
CID 145252257
5-[3-[1-[7-(3-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]ethenyl]-4-methylphenyl]-N-(1-phenylethenyl)pyridin-3-amine
CID 145308603
2-[[4-(2,3-dihydro-1H-inden-5-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]methyl]-6-(2,3-dimethylimidazol-4-yl)pyridin-3-amine
CID 145248985
N-[1-[5-(6-chloropyrazin-2-yl)-1H-indazol-3-yl]ethenyl]-2-methyl-3-(3-methylphenyl)aniline;propan-1-amine
CID 153374967
4-(2,3-dihydro-1H-inden-5-yl)-2-methylaniline
CID 54912598
5-[6-fluoro-3-[4-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-N-(1-phenylethenyl)pyridin-3-amine
CID 145034226
6-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine
CID 61025762

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine?
The IUPAC name of acetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine (CID 145249690) is acetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine.
What is the SMILES notation for acetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine?
The canonical SMILES for acetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine is C#C.C=C(Cc1nc(-c2cncc(NC(=C)c3ccccc3)c2)ccc1N)Nc1cccc(-c2ccc3c(c2)CCC3)c1C.
What is the InChIKey of acetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine?
The InChIKey is GFPYKKHXZOFARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5.C2H2/c1-24(40-35-14-8-13-33(25(35)2)30-16-15-28-11-7-12-29(28)20-30)19-37-34(38)17-18-36(42-37)31-21-32(23-39-22-31)41-26(3)27-9-5-4-6-10-27;1-2/h4-6,8-10,13-18,20-23,40-41H,1,3,7,11-12,19,38H2,2H3;1-2H.
What are the key properties of acetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine?
acetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine has a molecular weight of 575.76 g/mol, XLogP of 8.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[2-[3-(2,3-dihydro-1H-inden-5-yl)-2-methylanilino]prop-2-enyl]-6-[5-(1-phenylethenylamino)-3-pyridinyl]pyridin-3-amine is sourced from PubChem (CID 145249690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).