5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile

C16H14N8O2 — CID 77395469

IUPAC5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1cnc(NC2CCN(c3ncnc4[nH]ccc34)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N8O2/c17-6-10-5-13(24(25)26)15(19-7-10)22-11-2-4-23(8-11)16-12-1-3-18-14(12)20-9-21-16/h1,3,5,7,9,11H,2,4,8H2,(H,19,22)(H,18,20,21)
InChIKeyBYDJCKAAVBGCFM-UHFFFAOYSA-N
MW350.34 g/mol
LogP1.82
Rot. Bonds4

About 5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile

5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile (PubChem CID 77395469) has the molecular formula C16H14N8O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is 5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
PubChem CID77395469
Molecular FormulaC16H14N8O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Name5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile
SMILESN#Cc1cnc(NC2CCN(c3ncnc4[nH]ccc34)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H14N8O2/c17-6-10-5-13(24(25)26)15(19-7-10)22-11-2-4-23(8-11)16-12-1-3-18-14(12)20-9-21-16/h1,3,5,7,9,11H,2,4,8H2,(H,19,22)(H,18,20,21)
InChIKeyBYDJCKAAVBGCFM-UHFFFAOYSA-N
XLogP1.82
TPSA136.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile (CID 77395469) is 5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile is N#Cc1cnc(NC2CCN(c3ncnc4[nH]ccc34)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
The InChIKey is BYDJCKAAVBGCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N8O2/c17-6-10-5-13(24(25)26)15(19-7-10)22-11-2-4-23(8-11)16-12-1-3-18-14(12)20-9-21-16/h1,3,5,7,9,11H,2,4,8H2,(H,19,22)(H,18,20,21).
What are the key properties of 5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile?
5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile has a molecular weight of 350.34 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-6-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 77395469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).