methyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide

C17H16N6 — CID 122421484

IUPACmethyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide
SMILESCN(C#N)C1CN(c2cnc3[nH]cc(-c4cccnc4)c3c2)C1
InChIInChI=1S/C17H16N6/c1-22(11-18)14-9-23(10-14)13-5-15-16(8-21-17(15)20-7-13)12-3-2-4-19-6-12/h2-8,14H,9-10H2,1H3,(H,20,21)
InChIKeyQPFXRKRYZJHZLY-UHFFFAOYSA-N
MW304.36 g/mol
LogP2.23
Rot. Bonds3

About methyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide

methyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide (PubChem CID 122421484) has the molecular formula C17H16N6 and a molecular weight of 304.36 g/mol. Its IUPAC name is methyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide.

Molecular Properties

Compound Namemethyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide
PubChem CID122421484
Molecular FormulaC17H16N6
Molecular Weight304.36 g/mol
Exact Mass304.14
IUPAC Namemethyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide
SMILESCN(C#N)C1CN(c2cnc3[nH]cc(-c4cccnc4)c3c2)C1
InChIInChI=1S/C17H16N6/c1-22(11-18)14-9-23(10-14)13-5-15-16(8-21-17(15)20-7-13)12-3-2-4-19-6-12/h2-8,14H,9-10H2,1H3,(H,20,21)
InChIKeyQPFXRKRYZJHZLY-UHFFFAOYSA-N
XLogP2.23
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide?
The IUPAC name of methyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide (CID 122421484) is methyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide.
What is the SMILES notation for methyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide?
The canonical SMILES for methyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide is CN(C#N)C1CN(c2cnc3[nH]cc(-c4cccnc4)c3c2)C1.
What is the InChIKey of methyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide?
The InChIKey is QPFXRKRYZJHZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6/c1-22(11-18)14-9-23(10-14)13-5-15-16(8-21-17(15)20-7-13)12-3-2-4-19-6-12/h2-8,14H,9-10H2,1H3,(H,20,21).
What are the key properties of methyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide?
methyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide has a molecular weight of 304.36 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[1-(3-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)azetidin-3-yl]cyanamide is sourced from PubChem (CID 122421484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).