6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride

C19H25ClN4O2 — CID 18511256

IUPAC6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
SMILESCOc1ccccc1-c1cc2nc(C3CCN(C)CC3)ncc2[nH]1.Cl.O
InChIInChI=1S/C19H22N4O.ClH.H2O/c1-23-9-7-13(8-10-23)19-20-12-17-16(22-19)11-15(21-17)14-5-3-4-6-18(14)24-2;;/h3-6,11-13,21H,7-10H2,1-2H3;1H;1H2
InChIKeyUSLLXYNYIZWZEZ-UHFFFAOYSA-N
MW376.89 g/mol
LogP3.04
Rot. Bonds3

About 6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride

6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride (PubChem CID 18511256) has the molecular formula C19H25ClN4O2 and a molecular weight of 376.89 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
PubChem CID18511256
Molecular FormulaC19H25ClN4O2
Molecular Weight376.89 g/mol
Exact Mass376.17
IUPAC Name6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
SMILESCOc1ccccc1-c1cc2nc(C3CCN(C)CC3)ncc2[nH]1.Cl.O
InChIInChI=1S/C19H22N4O.ClH.H2O/c1-23-9-7-13(8-10-23)19-20-12-17-16(22-19)11-15(21-17)14-5-3-4-6-18(14)24-2;;/h3-6,11-13,21H,7-10H2,1-2H3;1H;1H2
InChIKeyUSLLXYNYIZWZEZ-UHFFFAOYSA-N
XLogP3.04
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.89
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The IUPAC name of 6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride (CID 18511256) is 6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride.
What is the SMILES notation for 6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The canonical SMILES for 6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride is COc1ccccc1-c1cc2nc(C3CCN(C)CC3)ncc2[nH]1.Cl.O.
What is the InChIKey of 6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The InChIKey is USLLXYNYIZWZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O.ClH.H2O/c1-23-9-7-13(8-10-23)19-20-12-17-16(22-19)11-15(21-17)14-5-3-4-6-18(14)24-2;;/h3-6,11-13,21H,7-10H2,1-2H3;1H;1H2.
What are the key properties of 6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride has a molecular weight of 376.89 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-2-(1-methylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride is sourced from PubChem (CID 18511256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).