3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile

C17H20N6O — CID 50913621

IUPAC3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile
SMILESCC1CN(c2ncnc3[nH]ccc23)CC2(CCN2C(=O)CC#N)C1
InChIInChI=1S/C17H20N6O/c1-12-8-17(4-7-23(17)14(24)2-5-18)10-22(9-12)16-13-3-6-19-15(13)20-11-21-16/h3,6,11-12H,2,4,7-10H2,1H3,(H,19,20,21)
InChIKeyMZMDRPCGALXDIS-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.69
Rot. Bonds2

About 3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile

3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile (PubChem CID 50913621) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile
PubChem CID50913621
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile
SMILESCC1CN(c2ncnc3[nH]ccc23)CC2(CCN2C(=O)CC#N)C1
InChIInChI=1S/C17H20N6O/c1-12-8-17(4-7-23(17)14(24)2-5-18)10-22(9-12)16-13-3-6-19-15(13)20-11-21-16/h3,6,11-12H,2,4,7-10H2,1H3,(H,19,20,21)
InChIKeyMZMDRPCGALXDIS-UHFFFAOYSA-N
XLogP1.69
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile (CID 50913621) is 3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile is CC1CN(c2ncnc3[nH]ccc23)CC2(CCN2C(=O)CC#N)C1.
What is the InChIKey of 3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile?
The InChIKey is MZMDRPCGALXDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-12-8-17(4-7-23(17)14(24)2-5-18)10-22(9-12)16-13-3-6-19-15(13)20-11-21-16/h3,6,11-12H,2,4,7-10H2,1H3,(H,19,20,21).
What are the key properties of 3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile?
3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile has a molecular weight of 324.39 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-methyl-8-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,8-diazaspiro[3.5]nonan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 50913621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).