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

C19H19N5O — CID 72707020

IUPAC3-[4-(3-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCOC1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1
InChIInChI=1S/C19H19N5O/c1-25-15-6-3-7-24(11-15)19-17-16(10-21-18(17)22-12-23-19)14-5-2-4-13(8-14)9-20/h2,4-5,8,10,12,15H,3,6-7,11H2,1H3,(H,21,22,23)
InChIKeyXDLWXDDVQIGMJO-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.11
Rot. Bonds3

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

3-[4-(3-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 72707020) has the molecular formula C19H19N5O and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[4-(3-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(3-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID72707020
Molecular FormulaC19H19N5O
Molecular Weight333.39 g/mol
Exact Mass333.16
IUPAC Name3-[4-(3-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCOC1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1
InChIInChI=1S/C19H19N5O/c1-25-15-6-3-7-24(11-15)19-17-16(10-21-18(17)22-12-23-19)14-5-2-4-13(8-14)9-20/h2,4-5,8,10,12,15H,3,6-7,11H2,1H3,(H,21,22,23)
InChIKeyXDLWXDDVQIGMJO-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-(3-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[4-(3-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 72707020) is 3-[4-(3-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-(3-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[4-(3-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is COC1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1.
What is the InChIKey of 3-[4-(3-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is XDLWXDDVQIGMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O/c1-25-15-6-3-7-24(11-15)19-17-16(10-21-18(17)22-12-23-19)14-5-2-4-13(8-14)9-20/h2,4-5,8,10,12,15H,3,6-7,11H2,1H3,(H,21,22,23).
What are the key properties of 3-[4-(3-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
3-[4-(3-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-(3-methoxypiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 72707020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).