3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile

C14H15N5O2 — CID 134537031

IUPAC3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC(Oc2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C14H15N5O2/c15-5-1-12(20)19-7-3-10(4-8-19)21-14-11-2-6-16-13(11)17-9-18-14/h2,6,9-10H,1,3-4,7-8H2,(H,16,17,18)
InChIKeyBIYUABRNGIPRBA-UHFFFAOYSA-N
MW285.31 g/mol
LogP1.24
Rot. Bonds3

About 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile

3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile (PubChem CID 134537031) has the molecular formula C14H15N5O2 and a molecular weight of 285.31 g/mol. Its IUPAC name is 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile
PubChem CID134537031
Molecular FormulaC14H15N5O2
Molecular Weight285.31 g/mol
Exact Mass285.12
IUPAC Name3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile
SMILESN#CCC(=O)N1CCC(Oc2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C14H15N5O2/c15-5-1-12(20)19-7-3-10(4-8-19)21-14-11-2-6-16-13(11)17-9-18-14/h2,6,9-10H,1,3-4,7-8H2,(H,16,17,18)
InChIKeyBIYUABRNGIPRBA-UHFFFAOYSA-N
XLogP1.24
TPSA94.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile?
The IUPAC name of 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile (CID 134537031) is 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile is N#CCC(=O)N1CCC(Oc2ncnc3[nH]ccc23)CC1.
What is the InChIKey of 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile?
The InChIKey is BIYUABRNGIPRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2/c15-5-1-12(20)19-7-3-10(4-8-19)21-14-11-2-6-16-13(11)17-9-18-14/h2,6,9-10H,1,3-4,7-8H2,(H,16,17,18).
What are the key properties of 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile?
3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile has a molecular weight of 285.31 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)piperidin-1-yl]propanenitrile is sourced from PubChem (CID 134537031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).