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

C19H21ClN4O2 — CID 18511193

IUPAC6-(1-benzofuran-2-yl)-2-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
SMILESCl.O.c1ccc2oc(-c3cc4nc(C5CCNCC5)ncc4[nH]3)cc2c1
InChIInChI=1S/C19H18N4O.ClH.H2O/c1-2-4-17-13(3-1)9-18(24-17)15-10-14-16(22-15)11-21-19(23-14)12-5-7-20-8-6-12;;/h1-4,9-12,20,22H,5-8H2;1H;1H2
InChIKeyYXJRFCSPYWNCME-UHFFFAOYSA-N
MW372.86 g/mol
LogP3.44
Rot. Bonds2

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

6-(1-benzofuran-2-yl)-2-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride (PubChem CID 18511193) has the molecular formula C19H21ClN4O2 and a molecular weight of 372.86 g/mol. Its IUPAC name is 6-(1-benzofuran-2-yl)-2-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride.

Molecular Properties

Compound Name6-(1-benzofuran-2-yl)-2-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
PubChem CID18511193
Molecular FormulaC19H21ClN4O2
Molecular Weight372.86 g/mol
Exact Mass372.14
IUPAC Name6-(1-benzofuran-2-yl)-2-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
SMILESCl.O.c1ccc2oc(-c3cc4nc(C5CCNCC5)ncc4[nH]3)cc2c1
InChIInChI=1S/C19H18N4O.ClH.H2O/c1-2-4-17-13(3-1)9-18(24-17)15-10-14-16(22-15)11-21-19(23-14)12-5-7-20-8-6-12;;/h1-4,9-12,20,22H,5-8H2;1H;1H2
InChIKeyYXJRFCSPYWNCME-UHFFFAOYSA-N
XLogP3.44
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.86
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-2-yl)-2-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The IUPAC name of 6-(1-benzofuran-2-yl)-2-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride (CID 18511193) is 6-(1-benzofuran-2-yl)-2-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride.
What is the SMILES notation for 6-(1-benzofuran-2-yl)-2-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The canonical SMILES for 6-(1-benzofuran-2-yl)-2-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride is Cl.O.c1ccc2oc(-c3cc4nc(C5CCNCC5)ncc4[nH]3)cc2c1.
What is the InChIKey of 6-(1-benzofuran-2-yl)-2-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The InChIKey is YXJRFCSPYWNCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O.ClH.H2O/c1-2-4-17-13(3-1)9-18(24-17)15-10-14-16(22-15)11-21-19(23-14)12-5-7-20-8-6-12;;/h1-4,9-12,20,22H,5-8H2;1H;1H2.
What are the key properties of 6-(1-benzofuran-2-yl)-2-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
6-(1-benzofuran-2-yl)-2-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride has a molecular weight of 372.86 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-2-yl)-2-piperidin-4-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride is sourced from PubChem (CID 18511193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).