3-[8-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

C16H18N6O — CID 58293385

IUPAC3-[8-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
SMILESCC1N(c2ncnc3[nH]ccc23)CCC12CCN2C(=O)CC#N
InChIInChI=1S/C16H18N6O/c1-11-16(5-9-22(16)13(23)2-6-17)4-8-21(11)15-12-3-7-18-14(12)19-10-20-15/h3,7,10-11H,2,4-5,8-9H2,1H3,(H,18,19,20)
InChIKeyJDVCEJSYHJDDQZ-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.44
Rot. Bonds2

About 3-[8-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile

3-[8-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile (PubChem CID 58293385) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 3-[8-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[8-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
PubChem CID58293385
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name3-[8-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile
SMILESCC1N(c2ncnc3[nH]ccc23)CCC12CCN2C(=O)CC#N
InChIInChI=1S/C16H18N6O/c1-11-16(5-9-22(16)13(23)2-6-17)4-8-21(11)15-12-3-7-18-14(12)19-10-20-15/h3,7,10-11H,2,4-5,8-9H2,1H3,(H,18,19,20)
InChIKeyJDVCEJSYHJDDQZ-UHFFFAOYSA-N
XLogP1.44
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[8-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[8-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile (CID 58293385) is 3-[8-methyl-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-[8-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[8-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile is CC1N(c2ncnc3[nH]ccc23)CCC12CCN2C(=O)CC#N.
What is the InChIKey of 3-[8-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
The InChIKey is JDVCEJSYHJDDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c1-11-16(5-9-22(16)13(23)2-6-17)4-8-21(11)15-12-3-7-18-14(12)19-10-20-15/h3,7,10-11H,2,4-5,8-9H2,1H3,(H,18,19,20).
What are the key properties of 3-[8-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile?
3-[8-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile has a molecular weight of 310.36 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,7-diazaspiro[3.4]octan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 58293385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).