4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride

C26H34ClN5O2 — CID 157196817

IUPAC4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
SMILESCCN1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ccn4CCOC)cc2C)CC1.Cl
InChIInChI=1S/C26H33N5O2.ClH/c1-4-30-11-7-20(8-12-30)10-15-33-23-6-5-21(17-19(23)2)25-22-9-13-31(14-16-32-3)26(22)29-24(18-27)28-25;/h5-6,9,13,17,20H,4,7-8,10-12,14-16H2,1-3H3;1H
InChIKeyFGVQWVHUIHTXFQ-UHFFFAOYSA-N
MW484.04 g/mol
LogP4.85
Rot. Bonds9

About 4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride

4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride (PubChem CID 157196817) has the molecular formula C26H34ClN5O2 and a molecular weight of 484.04 g/mol. Its IUPAC name is 4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
PubChem CID157196817
Molecular FormulaC26H34ClN5O2
Molecular Weight484.04 g/mol
Exact Mass483.24
IUPAC Name4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride
SMILESCCN1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ccn4CCOC)cc2C)CC1.Cl
InChIInChI=1S/C26H33N5O2.ClH/c1-4-30-11-7-20(8-12-30)10-15-33-23-6-5-21(17-19(23)2)25-22-9-13-31(14-16-32-3)26(22)29-24(18-27)28-25;/h5-6,9,13,17,20H,4,7-8,10-12,14-16H2,1-3H3;1H
InChIKeyFGVQWVHUIHTXFQ-UHFFFAOYSA-N
XLogP4.85
TPSA76.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.04
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride?
The IUPAC name of 4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride (CID 157196817) is 4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride.
What is the SMILES notation for 4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride?
The canonical SMILES for 4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride is CCN1CCC(CCOc2ccc(-c3nc(C#N)nc4c3ccn4CCOC)cc2C)CC1.Cl.
What is the InChIKey of 4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride?
The InChIKey is FGVQWVHUIHTXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2.ClH/c1-4-30-11-7-20(8-12-30)10-15-33-23-6-5-21(17-19(23)2)25-22-9-13-31(14-16-32-3)26(22)29-24(18-27)28-25;/h5-6,9,13,17,20H,4,7-8,10-12,14-16H2,1-3H3;1H.
What are the key properties of 4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride?
4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride has a molecular weight of 484.04 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1-ethylpiperidin-4-yl)ethoxy]-3-methylphenyl]-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 157196817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).