[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

C25H23N7O4 — CID 24674452

IUPAC[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OC(C)C(=O)Nc3ncnc4nc[nH]c34)c2C)cc1
InChIInChI=1S/C25H23N7O4/c1-14-9-17(15(2)32(14)19-5-7-20(35-4)8-6-19)10-18(11-26)25(34)36-16(3)24(33)31-23-21-22(28-12-27-21)29-13-30-23/h5-10,12-13,16H,1-4H3,(H2,27,28,29,30,31,33)/b18-10+
InChIKeyHHIZVEJOGGIOMK-VCHYOVAHSA-N
MW485.50 g/mol
LogP3.25
Rot. Bonds7

About [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate

[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (PubChem CID 24674452) has the molecular formula C25H23N7O4 and a molecular weight of 485.50 g/mol. Its IUPAC name is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.

Molecular Properties

Compound Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
PubChem CID24674452
Molecular FormulaC25H23N7O4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
SMILESCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OC(C)C(=O)Nc3ncnc4nc[nH]c34)c2C)cc1
InChIInChI=1S/C25H23N7O4/c1-14-9-17(15(2)32(14)19-5-7-20(35-4)8-6-19)10-18(11-26)25(34)36-16(3)24(33)31-23-21-22(28-12-27-21)29-13-30-23/h5-10,12-13,16H,1-4H3,(H2,27,28,29,30,31,33)/b18-10+
InChIKeyHHIZVEJOGGIOMK-VCHYOVAHSA-N
XLogP3.25
TPSA147.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 46811202
[(2S)-1-methoxy-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 26201730
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 55421207
2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 4583182
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974025
[2-(ethylamino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 2486949
[2-(4-methoxyanilino)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 40974067
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
[(1S)-1-cyanoethyl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7225205
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 16510256
[2-(4-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 16509964
(Z)-2-cyano-N-(4-hydroxyphenyl)-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126380096

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The IUPAC name of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate (CID 24674452) is [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate.
What is the SMILES notation for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The canonical SMILES for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)OC(C)C(=O)Nc3ncnc4nc[nH]c34)c2C)cc1.
What is the InChIKey of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
The InChIKey is HHIZVEJOGGIOMK-VCHYOVAHSA-N. The full InChI is InChI=1S/C25H23N7O4/c1-14-9-17(15(2)32(14)19-5-7-20(35-4)8-6-19)10-18(11-26)25(34)36-16(3)24(33)31-23-21-22(28-12-27-21)29-13-30-23/h5-10,12-13,16H,1-4H3,(H2,27,28,29,30,31,33)/b18-10+.
What are the key properties of [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate?
[1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate has a molecular weight of 485.50 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(7H-purin-6-ylamino)propan-2-yl] (E)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate is sourced from PubChem (CID 24674452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).