4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile

C23H31N7O3 — CID 57398312

IUPAC4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
SMILESCOc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCN2CCN(C)CC2)n1
InChIInChI=1S/C23H31N7O3/c1-17(2)7-13-32-20-15-19(6-5-18(20)16-24)25-21-26-22(31-4)28-23(27-21)33-14-12-30-10-8-29(3)9-11-30/h5-7,15H,8-14H2,1-4H3,(H,25,26,27,28)
InChIKeyGWWSVGLOOJZMAR-UHFFFAOYSA-N
MW453.55 g/mol
LogP2.47
Rot. Bonds10

About 4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile

4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (PubChem CID 57398312) has the molecular formula C23H31N7O3 and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile.

Molecular Properties

Compound Name4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
PubChem CID57398312
Molecular FormulaC23H31N7O3
Molecular Weight453.55 g/mol
Exact Mass453.25
IUPAC Name4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile
SMILESCOc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCN2CCN(C)CC2)n1
InChIInChI=1S/C23H31N7O3/c1-17(2)7-13-32-20-15-19(6-5-18(20)16-24)25-21-26-22(31-4)28-23(27-21)33-14-12-30-10-8-29(3)9-11-30/h5-7,15H,8-14H2,1-4H3,(H,25,26,27,28)
InChIKeyGWWSVGLOOJZMAR-UHFFFAOYSA-N
XLogP2.47
TPSA108.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile
CID 118039362
2-(3-methylbut-2-enoxy)-4-(quinazolin-4-ylamino)benzonitrile
CID 59474950
2-N-[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-4-N,6-dimethylpyrimidine-2,4-diamine
CID 146397993
5-[(4-amino-6-methoxy-1,3,5-triazin-2-yl)amino]-2-fluorobenzonitrile
CID 80826966
4-[(5-phenyl-1H-1,2,4-triazol-3-yl)amino]-2-prop-2-enoxybenzonitrile
CID 175334129
4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile
CID 16722625
7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-4-(1H-indazol-6-ylamino)-6-methoxyquinoline-3-carbonitrile
CID 10161561
2-[3-methoxy-4-[[2-(4-methylpiperazin-1-yl)acetyl]amino]anilino]pyrimidine-5-carboxamide
CID 69065124
4-methyl-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzonitrile
CID 107663227
(2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
CID 154456184
4-(1,3-benzothiazol-2-ylamino)-6-methoxy-7-[2-(4-methylpiperazin-1-yl)ethoxy]quinoline-3-carbonitrile
CID 44586614
(2-methoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
CID 11353998

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The IUPAC name of 4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile (CID 57398312) is 4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile.
What is the SMILES notation for 4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The canonical SMILES for 4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile is COc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCN2CCN(C)CC2)n1.
What is the InChIKey of 4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
The InChIKey is GWWSVGLOOJZMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3/c1-17(2)7-13-32-20-15-19(6-5-18(20)16-24)25-21-26-22(31-4)28-23(27-21)33-14-12-30-10-8-29(3)9-11-30/h5-7,15H,8-14H2,1-4H3,(H,25,26,27,28).
What are the key properties of 4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile?
4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile has a molecular weight of 453.55 g/mol, XLogP of 2.47, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methoxy-6-[2-(4-methylpiperazin-1-yl)ethoxy]-1,3,5-triazin-2-yl]amino]-2-(3-methylbut-2-enoxy)benzonitrile is sourced from PubChem (CID 57398312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).