2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine

C31H39N7O2 — CID 167233148

IUPAC2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine
SMILESC=Cc1c(/C=N/CCNCc2ccc(OC)cc2OC)nc(-c2ccncc2)nc1N1CCC2(CCNC2)CC1
InChIInChI=1S/C31H39N7O2/c1-4-26-27(21-34-16-15-33-20-24-5-6-25(39-2)19-28(24)40-3)36-29(23-7-12-32-13-8-23)37-30(26)38-17-10-31(11-18-38)9-14-35-22-31/h4-8,12-13,19,21,33,35H,1,9-11,14-18,20,22H2,2-3H3/b34-21+
InChIKeyIEGGIKHYETZDBH-KEIPNQJHSA-N
MW541.70 g/mol
LogP3.99
Rot. Bonds11

About 2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine

2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine (PubChem CID 167233148) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine
PubChem CID167233148
Molecular FormulaC31H39N7O2
Molecular Weight541.70 g/mol
Exact Mass541.32
IUPAC Name2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine
SMILESC=Cc1c(/C=N/CCNCc2ccc(OC)cc2OC)nc(-c2ccncc2)nc1N1CCC2(CCNC2)CC1
InChIInChI=1S/C31H39N7O2/c1-4-26-27(21-34-16-15-33-20-24-5-6-25(39-2)19-28(24)40-3)36-29(23-7-12-32-13-8-23)37-30(26)38-17-10-31(11-18-38)9-14-35-22-31/h4-8,12-13,19,21,33,35H,1,9-11,14-18,20,22H2,2-3H3/b34-21+
InChIKeyIEGGIKHYETZDBH-KEIPNQJHSA-N
XLogP3.99
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine with MolForge

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Related Compounds

N-[[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-6-yl]methyl]propanamide
CID 167232970
4-(2,8-diazaspiro[4.5]decan-8-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine;hexahydrochloride
CID 170698655
5-bromo-2-(4,4-difluoropiperidin-1-yl)-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-4-pyridin-4-ylpyridine-3-carboxamide
CID 175582397
4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]-2-methylbut-3-yn-2-ol
CID 167233262
1-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]imidazolidin-2-one
CID 63363032
N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide
CID 63363044
N-[(2,4-dimethoxyphenyl)methyl]prop-2-en-1-amine
CID 4722371
N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119705250
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
N-[(2,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine
CID 61070547
1-[[(2,4-dimethoxyphenyl)methylamino]methyl]cycloheptan-1-ol
CID 63362793
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215620

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine (CID 167233148) is 2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine is C=Cc1c(/C=N/CCNCc2ccc(OC)cc2OC)nc(-c2ccncc2)nc1N1CCC2(CCNC2)CC1.
What is the InChIKey of 2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine?
The InChIKey is IEGGIKHYETZDBH-KEIPNQJHSA-N. The full InChI is InChI=1S/C31H39N7O2/c1-4-26-27(21-34-16-15-33-20-24-5-6-25(39-2)19-28(24)40-3)36-29(23-7-12-32-13-8-23)37-30(26)38-17-10-31(11-18-38)9-14-35-22-31/h4-8,12-13,19,21,33,35H,1,9-11,14-18,20,22H2,2-3H3/b34-21+.
What are the key properties of 2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine?
2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine has a molecular weight of 541.70 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2,8-diazaspiro[4.5]decan-8-yl)-5-ethenyl-2-pyridin-4-ylpyrimidin-4-yl]methylideneamino]-N-[(2,4-dimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 167233148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).