(2Z)-4,4-dimethyl-3-oxo-2-[[4-(7H-purin-6-yl)phenyl]methylidene]pentanenitrile

C19H17N5O — CID 52938772

IUPAC(2Z)-4,4-dimethyl-3-oxo-2-[[4-(7H-purin-6-yl)phenyl]methylidene]pentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C\c1ccc(-c2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C19H17N5O/c1-19(2,3)17(25)14(9-20)8-12-4-6-13(7-5-12)15-16-18(23-10-21-15)24-11-22-16/h4-8,10-11H,1-3H3,(H,21,22,23,24)/b14-8-
InChIKeyLZWRPVWAKKPICD-ZSOIEALJSA-N
MW331.38 g/mol
LogP3.54
Rot. Bonds3

About (2Z)-4,4-dimethyl-3-oxo-2-[[4-(7H-purin-6-yl)phenyl]methylidene]pentanenitrile

(2Z)-4,4-dimethyl-3-oxo-2-[[4-(7H-purin-6-yl)phenyl]methylidene]pentanenitrile (PubChem CID 52938772) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is (2Z)-4,4-dimethyl-3-oxo-2-[[4-(7H-purin-6-yl)phenyl]methylidene]pentanenitrile.

Molecular Properties

Compound Name(2Z)-4,4-dimethyl-3-oxo-2-[[4-(7H-purin-6-yl)phenyl]methylidene]pentanenitrile
PubChem CID52938772
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name(2Z)-4,4-dimethyl-3-oxo-2-[[4-(7H-purin-6-yl)phenyl]methylidene]pentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C\c1ccc(-c2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C19H17N5O/c1-19(2,3)17(25)14(9-20)8-12-4-6-13(7-5-12)15-16-18(23-10-21-15)24-11-22-16/h4-8,10-11H,1-3H3,(H,21,22,23,24)/b14-8-
InChIKeyLZWRPVWAKKPICD-ZSOIEALJSA-N
XLogP3.54
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4,4-dimethyl-3-oxo-2-[(4-phenylphenyl)methylidene]pentanenitrile
CID 4797225
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
4,4-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)pentanenitrile
CID 4987027
6-[4-(trifluoromethyl)phenyl]-7H-purine
CID 154460741
6-[4-(2-methoxyethoxy)phenyl]-7H-purine
CID 122559987
4,4-dimethyl-2-(naphthalen-2-ylmethylidene)-3-oxopentanenitrile
CID 4099815
(2E)-2-[(3,4-dimethoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6116921
(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 56777682
(2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile
CID 6128854
4,4-dimethyl-2-[[4-(3-methylbutoxy)phenyl]methylidene]-3-oxopentanenitrile
CID 3618814
2-[[4-[16-[4-(2-cyano-4,4-dimethyl-3-oxopent-1-enyl)-2-methoxyphenoxy]hexadecoxy]-3-methoxyphenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 139830873
tert-butyl 2-cyano-3-(4-pyridin-2-ylphenyl)prop-2-enoate
CID 68751052

Frequently Asked Questions

What is the IUPAC name of (2Z)-4,4-dimethyl-3-oxo-2-[[4-(7H-purin-6-yl)phenyl]methylidene]pentanenitrile?
The IUPAC name of (2Z)-4,4-dimethyl-3-oxo-2-[[4-(7H-purin-6-yl)phenyl]methylidene]pentanenitrile (CID 52938772) is (2Z)-4,4-dimethyl-3-oxo-2-[[4-(7H-purin-6-yl)phenyl]methylidene]pentanenitrile.
What is the SMILES notation for (2Z)-4,4-dimethyl-3-oxo-2-[[4-(7H-purin-6-yl)phenyl]methylidene]pentanenitrile?
The canonical SMILES for (2Z)-4,4-dimethyl-3-oxo-2-[[4-(7H-purin-6-yl)phenyl]methylidene]pentanenitrile is CC(C)(C)C(=O)/C(C#N)=C\c1ccc(-c2ncnc3nc[nH]c23)cc1.
What is the InChIKey of (2Z)-4,4-dimethyl-3-oxo-2-[[4-(7H-purin-6-yl)phenyl]methylidene]pentanenitrile?
The InChIKey is LZWRPVWAKKPICD-ZSOIEALJSA-N. The full InChI is InChI=1S/C19H17N5O/c1-19(2,3)17(25)14(9-20)8-12-4-6-13(7-5-12)15-16-18(23-10-21-15)24-11-22-16/h4-8,10-11H,1-3H3,(H,21,22,23,24)/b14-8-.
What are the key properties of (2Z)-4,4-dimethyl-3-oxo-2-[[4-(7H-purin-6-yl)phenyl]methylidene]pentanenitrile?
(2Z)-4,4-dimethyl-3-oxo-2-[[4-(7H-purin-6-yl)phenyl]methylidene]pentanenitrile has a molecular weight of 331.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4,4-dimethyl-3-oxo-2-[[4-(7H-purin-6-yl)phenyl]methylidene]pentanenitrile is sourced from PubChem (CID 52938772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).