(E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide

C26H34N6O2 — CID 56947811

IUPAC(E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide
SMILESCN(C)CCN(C)CCOc1cccc(C(NC(=O)/C(C#N)=C/c2ccncn2)C2CCC2)c1
InChIInChI=1S/C26H34N6O2/c1-31(2)12-13-32(3)14-15-34-24-9-5-8-21(17-24)25(20-6-4-7-20)30-26(33)22(18-27)16-23-10-11-28-19-29-23/h5,8-11,16-17,19-20,25H,4,6-7,12-15H2,1-3H3,(H,30,33)/b22-16+
InChIKeyOOCYSQSAFIJCCY-CJLVFECKSA-N
MW462.60 g/mol
LogP2.91
Rot. Bonds12

About (E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide

(E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide (PubChem CID 56947811) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is (E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide
PubChem CID56947811
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name(E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide
SMILESCN(C)CCN(C)CCOc1cccc(C(NC(=O)/C(C#N)=C/c2ccncn2)C2CCC2)c1
InChIInChI=1S/C26H34N6O2/c1-31(2)12-13-32(3)14-15-34-24-9-5-8-21(17-24)25(20-6-4-7-20)30-26(33)22(18-27)16-23-10-11-28-19-29-23/h5,8-11,16-17,19-20,25H,4,6-7,12-15H2,1-3H3,(H,30,33)/b22-16+
InChIKeyOOCYSQSAFIJCCY-CJLVFECKSA-N
XLogP2.91
TPSA94.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[6-[(E)-2-cyano-3-[[(S)-cyclopentyl(phenyl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]methyl acetate
CID 58985893
(E)-3-(6-bromo-2-pyridinyl)-2-cyano-N-[(S)-cyclopentyl(phenyl)methyl]prop-2-enamide;sulfane
CID 157496918
2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(2-fluoro-3-pyridinyl)prop-2-enamide
CID 66989580
(E)-2-(cyclohexanecarbonyl)-3-pyrimidin-4-ylprop-2-enenitrile
CID 122526131
3-[2-[cyclopentylmethyl(methyl)amino]ethoxy]benzohydrazide
CID 63657559
N-[cyclobutyl-(3-propoxyphenyl)methyl]propan-1-amine
CID 105049374
2-cyano-N-[(S)-cyclopropyl(phenyl)methyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 66989908
[cyclopentyl-(3-ethoxyphenyl)methyl]hydrazine
CID 105191906
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
N-[cyclopentyl-(3-propoxyphenyl)methyl]propan-1-amine
CID 115778492
2-(3-cyanophenoxy)-N-[cyclopropyl(phenyl)methyl]acetamide
CID 75800081
(E)-2-cyano-N-[1-[4-[2-(dimethylamino)ethoxy]cyclohexa-1,3-dien-1-yl]butyl]-3-(1,2-oxazol-3-yl)prop-2-enamide
CID 134526838

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide (CID 56947811) is (E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide is CN(C)CCN(C)CCOc1cccc(C(NC(=O)/C(C#N)=C/c2ccncn2)C2CCC2)c1.
What is the InChIKey of (E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide?
The InChIKey is OOCYSQSAFIJCCY-CJLVFECKSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-31(2)12-13-32(3)14-15-34-24-9-5-8-21(17-24)25(20-6-4-7-20)30-26(33)22(18-27)16-23-10-11-28-19-29-23/h5,8-11,16-17,19-20,25H,4,6-7,12-15H2,1-3H3,(H,30,33)/b22-16+.
What are the key properties of (E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide?
(E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide has a molecular weight of 462.60 g/mol, XLogP of 2.91, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[cyclobutyl-[3-[2-[2-(dimethylamino)ethyl-methylamino]ethoxy]phenyl]methyl]-3-pyrimidin-4-ylprop-2-enamide is sourced from PubChem (CID 56947811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).