3-[4,4-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile

C18H22N6O — CID 58293321

IUPAC3-[4,4-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
SMILESCC1(C)CCN(C(=O)CC#N)C12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C18H22N6O/c1-17(2)5-10-24(14(25)3-7-19)18(17)6-9-23(11-18)16-13-4-8-20-15(13)21-12-22-16/h4,8,12H,3,5-6,9-11H2,1-2H3,(H,20,21,22)
InChIKeyIRKRUMKFBUIGLS-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.08
Rot. Bonds2

About 3-[4,4-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile

3-[4,4-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile (PubChem CID 58293321) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-[4,4-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4,4-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
PubChem CID58293321
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name3-[4,4-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile
SMILESCC1(C)CCN(C(=O)CC#N)C12CCN(c1ncnc3[nH]ccc13)C2
InChIInChI=1S/C18H22N6O/c1-17(2)5-10-24(14(25)3-7-19)18(17)6-9-23(11-18)16-13-4-8-20-15(13)21-12-22-16/h4,8,12H,3,5-6,9-11H2,1-2H3,(H,20,21,22)
InChIKeyIRKRUMKFBUIGLS-UHFFFAOYSA-N
XLogP2.08
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4,4-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile (CID 58293321) is 3-[4,4-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4,4-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4,4-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile is CC1(C)CCN(C(=O)CC#N)C12CCN(c1ncnc3[nH]ccc13)C2.
What is the InChIKey of 3-[4,4-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile?
The InChIKey is IRKRUMKFBUIGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-17(2)5-10-24(14(25)3-7-19)18(17)6-9-23(11-18)16-13-4-8-20-15(13)21-12-22-16/h4,8,12H,3,5-6,9-11H2,1-2H3,(H,20,21,22).
What are the key properties of 3-[4,4-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile?
3-[4,4-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile has a molecular weight of 338.42 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-dimethyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[4.4]nonan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 58293321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).