CID 58197581

C26H28N4O2 — CID 58197581

IUPAC—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C21CC(=O)N(C)C(N)=N1
InChIInChI=1S/C26H28N4O2/c1-30-23(31)15-26(29-24(30)28)22-13-19(18-5-3-4-17(12-18)16-27)6-7-20(22)14-25(26)10-8-21(32-2)9-11-25/h3-7,12-13,21H,8-11,14-15H2,1-2H3,(H2,28,29)
InChIKeyPFWUIIHFJCWRDR-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.73
Rot. Bonds2

About CID 58197581

CID 58197581 (PubChem CID 58197581) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol.

Molecular Properties

Compound NameCID 58197581
PubChem CID58197581
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C21CC(=O)N(C)C(N)=N1
InChIInChI=1S/C26H28N4O2/c1-30-23(31)15-26(29-24(30)28)22-13-19(18-5-3-4-17(12-18)16-27)6-7-20(22)14-25(26)10-8-21(32-2)9-11-25/h3-7,12-13,21H,8-11,14-15H2,1-2H3,(H2,28,29)
InChIKeyPFWUIIHFJCWRDR-UHFFFAOYSA-N
XLogP3.73
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 159270109
CID 159270109
CID 58197521
CID 58197521
CID 58197719
CID 58197719
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11631207
CID 146047196
CID 146047196
CID 58197838
CID 58197838
3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile
CID 11624078
3-[4-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-2-yl]benzonitrile
CID 59387262
CID 58197247
CID 58197247
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-fluorothiophen-3-yl]benzonitrile
CID 59387424
CID 57386920
CID 57386920
3-(2-amino-13'-methoxy-1,12'-dimethyl-5-oxospiro[imidazole-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene]-5'-yl)benzonitrile
CID 24983273

Frequently Asked Questions

What is the IUPAC name of CID 58197581?
The IUPAC name of CID 58197581 (CID 58197581) is not available.
What is the SMILES notation for CID 58197581?
The canonical SMILES for CID 58197581 is COC1CCC2(CC1)Cc1ccc(-c3cccc(C#N)c3)cc1C21CC(=O)N(C)C(N)=N1.
What is the InChIKey of CID 58197581?
The InChIKey is PFWUIIHFJCWRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-30-23(31)15-26(29-24(30)28)22-13-19(18-5-3-4-17(12-18)16-27)6-7-20(22)14-25(26)10-8-21(32-2)9-11-25/h3-7,12-13,21H,8-11,14-15H2,1-2H3,(H2,28,29).
What are the key properties of CID 58197581?
CID 58197581 has a molecular weight of 428.54 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58197581 is sourced from PubChem (CID 58197581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).