(3S)-3-hydroxy-2-oxo-1-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyrrolidine-3-carbonitrile

C14H12N6O2 — CID 121380795

IUPAC(3S)-3-hydroxy-2-oxo-1-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyrrolidine-3-carbonitrile
SMILESN#C[C@@]1(O)CCN(c2ccnc(Nc3ccncn3)c2)C1=O
InChIInChI=1S/C14H12N6O2/c15-8-14(22)3-6-20(13(14)21)10-1-5-17-12(7-10)19-11-2-4-16-9-18-11/h1-2,4-5,7,9,22H,3,6H2,(H,16,17,18,19)/t14-/m0/s1
InChIKeyASCGHSUAGRYAEW-AWEZNQCLSA-N
MW296.29 g/mol
LogP0.61
Rot. Bonds3

About (3S)-3-hydroxy-2-oxo-1-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyrrolidine-3-carbonitrile

(3S)-3-hydroxy-2-oxo-1-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyrrolidine-3-carbonitrile (PubChem CID 121380795) has the molecular formula C14H12N6O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is (3S)-3-hydroxy-2-oxo-1-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-3-hydroxy-2-oxo-1-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyrrolidine-3-carbonitrile
PubChem CID121380795
Molecular FormulaC14H12N6O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Name(3S)-3-hydroxy-2-oxo-1-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyrrolidine-3-carbonitrile
SMILESN#C[C@@]1(O)CCN(c2ccnc(Nc3ccncn3)c2)C1=O
InChIInChI=1S/C14H12N6O2/c15-8-14(22)3-6-20(13(14)21)10-1-5-17-12(7-10)19-11-2-4-16-9-18-11/h1-2,4-5,7,9,22H,3,6H2,(H,16,17,18,19)/t14-/m0/s1
InChIKeyASCGHSUAGRYAEW-AWEZNQCLSA-N
XLogP0.61
TPSA115.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-2-oxo-1-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3S)-3-hydroxy-2-oxo-1-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyrrolidine-3-carbonitrile (CID 121380795) is (3S)-3-hydroxy-2-oxo-1-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3S)-3-hydroxy-2-oxo-1-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3S)-3-hydroxy-2-oxo-1-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyrrolidine-3-carbonitrile is N#C[C@@]1(O)CCN(c2ccnc(Nc3ccncn3)c2)C1=O.
What is the InChIKey of (3S)-3-hydroxy-2-oxo-1-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyrrolidine-3-carbonitrile?
The InChIKey is ASCGHSUAGRYAEW-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H12N6O2/c15-8-14(22)3-6-20(13(14)21)10-1-5-17-12(7-10)19-11-2-4-16-9-18-11/h1-2,4-5,7,9,22H,3,6H2,(H,16,17,18,19)/t14-/m0/s1.
What are the key properties of (3S)-3-hydroxy-2-oxo-1-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyrrolidine-3-carbonitrile?
(3S)-3-hydroxy-2-oxo-1-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyrrolidine-3-carbonitrile has a molecular weight of 296.29 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-2-oxo-1-[2-(pyrimidin-4-ylamino)-4-pyridinyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 121380795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).