(3S)-1-cyano-N-[1-(2-methylpyrimidin-4-yl)imidazol-4-yl]pyrrolidine-3-carboxamide

C14H15N7O — CID 121247916

IUPAC(3S)-1-cyano-N-[1-(2-methylpyrimidin-4-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
SMILESCc1nccc(-n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)n1
InChIInChI=1S/C14H15N7O/c1-10-16-4-2-13(18-10)21-7-12(17-9-21)19-14(22)11-3-5-20(6-11)8-15/h2,4,7,9,11H,3,5-6H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyKHEHGRRUIHXWAU-NSHDSACASA-N
MW297.32 g/mol
LogP0.71
Rot. Bonds3

About (3S)-1-cyano-N-[1-(2-methylpyrimidin-4-yl)imidazol-4-yl]pyrrolidine-3-carboxamide

(3S)-1-cyano-N-[1-(2-methylpyrimidin-4-yl)imidazol-4-yl]pyrrolidine-3-carboxamide (PubChem CID 121247916) has the molecular formula C14H15N7O and a molecular weight of 297.32 g/mol. Its IUPAC name is (3S)-1-cyano-N-[1-(2-methylpyrimidin-4-yl)imidazol-4-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-cyano-N-[1-(2-methylpyrimidin-4-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
PubChem CID121247916
Molecular FormulaC14H15N7O
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name(3S)-1-cyano-N-[1-(2-methylpyrimidin-4-yl)imidazol-4-yl]pyrrolidine-3-carboxamide
SMILESCc1nccc(-n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)n1
InChIInChI=1S/C14H15N7O/c1-10-16-4-2-13(18-10)21-7-12(17-9-21)19-14(22)11-3-5-20(6-11)8-15/h2,4,7,9,11H,3,5-6H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyKHEHGRRUIHXWAU-NSHDSACASA-N
XLogP0.71
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyano-N-[1-(2-methylpyrimidin-4-yl)imidazol-4-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-cyano-N-[1-(2-methylpyrimidin-4-yl)imidazol-4-yl]pyrrolidine-3-carboxamide (CID 121247916) is (3S)-1-cyano-N-[1-(2-methylpyrimidin-4-yl)imidazol-4-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-cyano-N-[1-(2-methylpyrimidin-4-yl)imidazol-4-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-cyano-N-[1-(2-methylpyrimidin-4-yl)imidazol-4-yl]pyrrolidine-3-carboxamide is Cc1nccc(-n2cnc(NC(=O)[C@H]3CCN(C#N)C3)c2)n1.
What is the InChIKey of (3S)-1-cyano-N-[1-(2-methylpyrimidin-4-yl)imidazol-4-yl]pyrrolidine-3-carboxamide?
The InChIKey is KHEHGRRUIHXWAU-NSHDSACASA-N. The full InChI is InChI=1S/C14H15N7O/c1-10-16-4-2-13(18-10)21-7-12(17-9-21)19-14(22)11-3-5-20(6-11)8-15/h2,4,7,9,11H,3,5-6H2,1H3,(H,19,22)/t11-/m0/s1.
What are the key properties of (3S)-1-cyano-N-[1-(2-methylpyrimidin-4-yl)imidazol-4-yl]pyrrolidine-3-carboxamide?
(3S)-1-cyano-N-[1-(2-methylpyrimidin-4-yl)imidazol-4-yl]pyrrolidine-3-carboxamide has a molecular weight of 297.32 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyano-N-[1-(2-methylpyrimidin-4-yl)imidazol-4-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 121247916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).