3-[3,3-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

C17H20N6O — CID 58293411

IUPAC3-[3,3-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
SMILESCC1(C)CN(C(=O)CC#N)C12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C17H20N6O/c1-16(2)9-23(13(24)3-6-18)17(16)5-8-22(10-17)15-12-4-7-19-14(12)20-11-21-15/h4,7,11H,3,5,8-10H2,1-2H3,(H,19,20,21)
InChIKeyBIXLIKGUBVDLAM-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.69
Rot. Bonds2

About 3-[3,3-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

3-[3,3-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile (PubChem CID 58293411) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is 3-[3,3-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3,3-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
PubChem CID58293411
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name3-[3,3-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
SMILESCC1(C)CN(C(=O)CC#N)C12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C17H20N6O/c1-16(2)9-23(13(24)3-6-18)17(16)5-8-22(10-17)15-12-4-7-19-14(12)20-11-21-15/h4,7,11H,3,5,8-10H2,1-2H3,(H,19,20,21)
InChIKeyBIXLIKGUBVDLAM-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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[3,3-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile (CID 58293411) is 3-[3,3-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3,3-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3,3-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile is CC1(C)CN(C(=O)CC#N)C12CCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 3-[3,3-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The InChIKey is BIXLIKGUBVDLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-16(2)9-23(13(24)3-6-18)17(16)5-8-22(10-17)15-12-4-7-19-14(12)20-11-21-15/h4,7,11H,3,5,8-10H2,1-2H3,(H,19,20,21).
What are the key properties of 3-[3,3-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
3-[3,3-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-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-[3,3-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 58293411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).