7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride

C18H20ClN5O — CID 10155295

IUPAC7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
SMILESCC(C)(C)Cn1c(COc2ccncc2)cc2cnc(C#N)nc21.Cl
InChIInChI=1S/C18H19N5O.ClH/c1-18(2,3)12-23-14(11-24-15-4-6-20-7-5-15)8-13-10-21-16(9-19)22-17(13)23;/h4-8,10H,11-12H2,1-3H3;1H
InChIKeyQPZLOEBEDMRKQP-UHFFFAOYSA-N
MW357.85 g/mol
LogP3.74
Rot. Bonds4

About 7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride

7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride (PubChem CID 10155295) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
PubChem CID10155295
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
SMILESCC(C)(C)Cn1c(COc2ccncc2)cc2cnc(C#N)nc21.Cl
InChIInChI=1S/C18H19N5O.ClH/c1-18(2,3)12-23-14(11-24-15-4-6-20-7-5-15)8-13-10-21-16(9-19)22-17(13)23;/h4-8,10H,11-12H2,1-3H3;1H
InChIKeyQPZLOEBEDMRKQP-UHFFFAOYSA-N
XLogP3.74
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride?
The IUPAC name of 7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride (CID 10155295) is 7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride?
The canonical SMILES for 7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride is CC(C)(C)Cn1c(COc2ccncc2)cc2cnc(C#N)nc21.Cl.
What is the InChIKey of 7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride?
The InChIKey is QPZLOEBEDMRKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O.ClH/c1-18(2,3)12-23-14(11-24-15-4-6-20-7-5-15)8-13-10-21-16(9-19)22-17(13)23;/h4-8,10H,11-12H2,1-3H3;1H.
What are the key properties of 7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride?
7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride has a molecular weight of 357.85 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-6-(pyridin-4-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 10155295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).