2-[1-(8-cyclopentyl-5-ethanimidoyl-7-ethyl-6-imino-7H-pteridin-2-yl)imidazol-4-yl]acetonitrile

C20H25N9 — CID 123269176

IUPAC2-[1-(8-cyclopentyl-5-ethanimidoyl-7-ethyl-6-imino-7H-pteridin-2-yl)imidazol-4-yl]acetonitrile
SMILES[H]/N=C1/C(CC)N(C2CCCC2)c2nc(-n3cnc(CC#N)c3)ncc2N1/C(C)=N/[H]
InChIInChI=1S/C20H25N9/c1-3-16-18(23)28(13(2)22)17-10-24-20(27-11-14(8-9-21)25-12-27)26-19(17)29(16)15-6-4-5-7-15/h10-12,15-16,22-23H,3-8H2,1-2H3/b22-13+,23-18-
InChIKeyYDVULJGXZFSICA-RFTHXYFVSA-N
MW391.48 g/mol
LogP3.05
Rot. Bonds4

About 2-[1-(8-cyclopentyl-5-ethanimidoyl-7-ethyl-6-imino-7H-pteridin-2-yl)imidazol-4-yl]acetonitrile

2-[1-(8-cyclopentyl-5-ethanimidoyl-7-ethyl-6-imino-7H-pteridin-2-yl)imidazol-4-yl]acetonitrile (PubChem CID 123269176) has the molecular formula C20H25N9 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-[1-(8-cyclopentyl-5-ethanimidoyl-7-ethyl-6-imino-7H-pteridin-2-yl)imidazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(8-cyclopentyl-5-ethanimidoyl-7-ethyl-6-imino-7H-pteridin-2-yl)imidazol-4-yl]acetonitrile
PubChem CID123269176
Molecular FormulaC20H25N9
Molecular Weight391.48 g/mol
Exact Mass391.22
IUPAC Name2-[1-(8-cyclopentyl-5-ethanimidoyl-7-ethyl-6-imino-7H-pteridin-2-yl)imidazol-4-yl]acetonitrile
SMILES[H]/N=C1/C(CC)N(C2CCCC2)c2nc(-n3cnc(CC#N)c3)ncc2N1/C(C)=N/[H]
InChIInChI=1S/C20H25N9/c1-3-16-18(23)28(13(2)22)17-10-24-20(27-11-14(8-9-21)25-12-27)26-19(17)29(16)15-6-4-5-7-15/h10-12,15-16,22-23H,3-8H2,1-2H3/b22-13+,23-18-
InChIKeyYDVULJGXZFSICA-RFTHXYFVSA-N
XLogP3.05
TPSA121.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(8-cyclopentyl-5-ethanimidoyl-7-ethyl-6-imino-7H-pteridin-2-yl)imidazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(8-cyclopentyl-5-ethanimidoyl-7-ethyl-6-imino-7H-pteridin-2-yl)imidazol-4-yl]acetonitrile (CID 123269176) is 2-[1-(8-cyclopentyl-5-ethanimidoyl-7-ethyl-6-imino-7H-pteridin-2-yl)imidazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(8-cyclopentyl-5-ethanimidoyl-7-ethyl-6-imino-7H-pteridin-2-yl)imidazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(8-cyclopentyl-5-ethanimidoyl-7-ethyl-6-imino-7H-pteridin-2-yl)imidazol-4-yl]acetonitrile is [H]/N=C1/C(CC)N(C2CCCC2)c2nc(-n3cnc(CC#N)c3)ncc2N1/C(C)=N/[H].
What is the InChIKey of 2-[1-(8-cyclopentyl-5-ethanimidoyl-7-ethyl-6-imino-7H-pteridin-2-yl)imidazol-4-yl]acetonitrile?
The InChIKey is YDVULJGXZFSICA-RFTHXYFVSA-N. The full InChI is InChI=1S/C20H25N9/c1-3-16-18(23)28(13(2)22)17-10-24-20(27-11-14(8-9-21)25-12-27)26-19(17)29(16)15-6-4-5-7-15/h10-12,15-16,22-23H,3-8H2,1-2H3/b22-13+,23-18-.
What are the key properties of 2-[1-(8-cyclopentyl-5-ethanimidoyl-7-ethyl-6-imino-7H-pteridin-2-yl)imidazol-4-yl]acetonitrile?
2-[1-(8-cyclopentyl-5-ethanimidoyl-7-ethyl-6-imino-7H-pteridin-2-yl)imidazol-4-yl]acetonitrile has a molecular weight of 391.48 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(8-cyclopentyl-5-ethanimidoyl-7-ethyl-6-imino-7H-pteridin-2-yl)imidazol-4-yl]acetonitrile is sourced from PubChem (CID 123269176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).