3-[4-(4-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

C19H19N5O — CID 118725476

IUPAC3-[4-(4-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCOC1CCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CC1
InChIInChI=1S/C19H19N5O/c1-25-15-5-7-24(8-6-15)19-17-16(11-21-18(17)22-12-23-19)14-4-2-3-13(9-14)10-20/h2-4,9,11-12,15H,5-8H2,1H3,(H,21,22,23)
InChIKeyAIBHMWUNRKKSLW-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.11
Rot. Bonds3

About 3-[4-(4-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile

3-[4-(4-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 118725476) has the molecular formula C19H19N5O and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[4-(4-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID118725476
Molecular FormulaC19H19N5O
Molecular Weight333.39 g/mol
Exact Mass333.16
IUPAC Name3-[4-(4-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCOC1CCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CC1
InChIInChI=1S/C19H19N5O/c1-25-15-5-7-24(8-6-15)19-17-16(11-21-18(17)22-12-23-19)14-4-2-3-13(9-14)10-20/h2-4,9,11-12,15H,5-8H2,1H3,(H,21,22,23)
InChIKeyAIBHMWUNRKKSLW-UHFFFAOYSA-N
XLogP3.11
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[4-(4-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 118725476) is 3-[4-(4-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-(4-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[4-(4-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is COC1CCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)CC1.
What is the InChIKey of 3-[4-(4-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is AIBHMWUNRKKSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O/c1-25-15-5-7-24(8-6-15)19-17-16(11-21-18(17)22-12-23-19)14-4-2-3-13(9-14)10-20/h2-4,9,11-12,15H,5-8H2,1H3,(H,21,22,23).
What are the key properties of 3-[4-(4-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
3-[4-(4-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 333.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 118725476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).