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

C20H27ClN4O — CID 18511203

IUPAC2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
SMILESCc1nc(N2CCCCC2)c2[nH]c(CCc3ccccc3)cc2n1.Cl.O
InChIInChI=1S/C20H24N4.ClH.H2O/c1-15-21-18-14-17(11-10-16-8-4-2-5-9-16)23-19(18)20(22-15)24-12-6-3-7-13-24;;/h2,4-5,8-9,14,23H,3,6-7,10-13H2,1H3;1H;1H2
InChIKeyFWPGFVYEISFDON-UHFFFAOYSA-N
MW374.92 g/mol
LogP3.64
Rot. Bonds4

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

2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride (PubChem CID 18511203) has the molecular formula C20H27ClN4O and a molecular weight of 374.92 g/mol. Its IUPAC name is 2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride.

Molecular Properties

Compound Name2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
PubChem CID18511203
Molecular FormulaC20H27ClN4O
Molecular Weight374.92 g/mol
Exact Mass374.19
IUPAC Name2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
SMILESCc1nc(N2CCCCC2)c2[nH]c(CCc3ccccc3)cc2n1.Cl.O
InChIInChI=1S/C20H24N4.ClH.H2O/c1-15-21-18-14-17(11-10-16-8-4-2-5-9-16)23-19(18)20(22-15)24-12-6-3-7-13-24;;/h2,4-5,8-9,14,23H,3,6-7,10-13H2,1H3;1H;1H2
InChIKeyFWPGFVYEISFDON-UHFFFAOYSA-N
XLogP3.64
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.92
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The IUPAC name of 2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride (CID 18511203) is 2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride.
What is the SMILES notation for 2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The canonical SMILES for 2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride is Cc1nc(N2CCCCC2)c2[nH]c(CCc3ccccc3)cc2n1.Cl.O.
What is the InChIKey of 2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The InChIKey is FWPGFVYEISFDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4.ClH.H2O/c1-15-21-18-14-17(11-10-16-8-4-2-5-9-16)23-19(18)20(22-15)24-12-6-3-7-13-24;;/h2,4-5,8-9,14,23H,3,6-7,10-13H2,1H3;1H;1H2.
What are the key properties of 2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride has a molecular weight of 374.92 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride is sourced from PubChem (CID 18511203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).