1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile

C27H26N6O3 — CID 10299591

IUPAC1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile
SMILESN#Cc1nc(-c2cccnc2)cn1-c1ccc(NCc2ccc(OCCCC3OCCO3)nc2)cc1
InChIInChI=1S/C27H26N6O3/c28-15-25-32-24(21-3-1-11-29-18-21)19-33(25)23-8-6-22(7-9-23)30-16-20-5-10-26(31-17-20)34-12-2-4-27-35-13-14-36-27/h1,3,5-11,17-19,27,30H,2,4,12-14,16H2
InChIKeyLYLKMENDKFVYOO-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.34
Rot. Bonds10

About 1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile

1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile (PubChem CID 10299591) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile.

Molecular Properties

Compound Name1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile
PubChem CID10299591
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile
SMILESN#Cc1nc(-c2cccnc2)cn1-c1ccc(NCc2ccc(OCCCC3OCCO3)nc2)cc1
InChIInChI=1S/C27H26N6O3/c28-15-25-32-24(21-3-1-11-29-18-21)19-33(25)23-8-6-22(7-9-23)30-16-20-5-10-26(31-17-20)34-12-2-4-27-35-13-14-36-27/h1,3,5-11,17-19,27,30H,2,4,12-14,16H2
InChIKeyLYLKMENDKFVYOO-UHFFFAOYSA-N
XLogP4.34
TPSA107.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile
CID 10271083
2-[4-[(2,6-dimethylphenyl)methylamino]phenyl]-5-pyridin-3-yl-1,2,4-triazole-3-carbonitrile
CID 18425868
4-[[[6-(2-hydroxyethoxy)-3-pyridinyl]amino]methyl]benzonitrile
CID 109379854
N-(6-octoxy-3-pyridinyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791543
4-[2-(1,3-dioxolan-2-yl)ethyl]-2-pyridin-3-yl-1,3-thiazole
CID 18913481
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 60610661
N-ethyl-2-pyridin-3-ylimidazo[1,2-a]pyridin-6-amine
CID 82059752
4-(methoxymethyl)-N-(pyridin-3-ylmethyl)aniline
CID 83961082
4-butyl-N-(pyridin-3-ylmethyl)aniline
CID 28675603
3-[(6-methoxy-3-pyridinyl)methylamino]benzonitrile
CID 114936305
6-(4-methylphenoxy)-N-(pyridin-3-ylmethyl)pyridin-3-amine
CID 42691281
1-[4-(2,3-dihydro-1H-inden-2-ylmethylamino)phenyl]-3-pyridin-3-ylpyrazole-5-carbonitrile
CID 18677104

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile?
The IUPAC name of 1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile (CID 10299591) is 1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile.
What is the SMILES notation for 1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile?
The canonical SMILES for 1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile is N#Cc1nc(-c2cccnc2)cn1-c1ccc(NCc2ccc(OCCCC3OCCO3)nc2)cc1.
What is the InChIKey of 1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile?
The InChIKey is LYLKMENDKFVYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c28-15-25-32-24(21-3-1-11-29-18-21)19-33(25)23-8-6-22(7-9-23)30-16-20-5-10-26(31-17-20)34-12-2-4-27-35-13-14-36-27/h1,3,5-11,17-19,27,30H,2,4,12-14,16H2.
What are the key properties of 1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile?
1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile has a molecular weight of 482.54 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-[3-(1,3-dioxolan-2-yl)propoxy]-3-pyridinyl]methylamino]phenyl]-4-pyridin-3-ylimidazole-2-carbonitrile is sourced from PubChem (CID 10299591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).