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

C20H21N5O — CID 72707018

IUPAC3-[4-[3-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCOCC1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1
InChIInChI=1S/C20H21N5O/c1-26-12-15-5-3-7-25(11-15)20-18-17(10-22-19(18)23-13-24-20)16-6-2-4-14(8-16)9-21/h2,4,6,8,10,13,15H,3,5,7,11-12H2,1H3,(H,22,23,24)
InChIKeySGDNLMNAWOAVJR-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.36
Rot. Bonds4

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

3-[4-[3-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (PubChem CID 72707018) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-[4-[3-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[3-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
PubChem CID72707018
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name3-[4-[3-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
SMILESCOCC1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1
InChIInChI=1S/C20H21N5O/c1-26-12-15-5-3-7-25(11-15)20-18-17(10-22-19(18)23-13-24-20)16-6-2-4-14(8-16)9-21/h2,4,6,8,10,13,15H,3,5,7,11-12H2,1H3,(H,22,23,24)
InChIKeySGDNLMNAWOAVJR-UHFFFAOYSA-N
XLogP3.36
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The IUPAC name of 3-[4-[3-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile (CID 72707018) is 3-[4-[3-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile.
What is the SMILES notation for 3-[4-[3-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The canonical SMILES for 3-[4-[3-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is COCC1CCCN(c2ncnc3[nH]cc(-c4cccc(C#N)c4)c23)C1.
What is the InChIKey of 3-[4-[3-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
The InChIKey is SGDNLMNAWOAVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-26-12-15-5-3-7-25(11-15)20-18-17(10-22-19(18)23-13-24-20)16-6-2-4-14(8-16)9-21/h2,4,6,8,10,13,15H,3,5,7,11-12H2,1H3,(H,22,23,24).
What are the key properties of 3-[4-[3-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile?
3-[4-[3-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile has a molecular weight of 347.42 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(methoxymethyl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile is sourced from PubChem (CID 72707018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).