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

C18H22ClFN4O — CID 18511076

IUPAC6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
SMILESCc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3F)cc2n1.Cl.O
InChIInChI=1S/C18H19FN4.ClH.H2O/c1-12-20-16-11-15(13-7-3-4-8-14(13)19)22-17(16)18(21-12)23-9-5-2-6-10-23;;/h3-4,7-8,11,22H,2,5-6,9-10H2,1H3;1H;1H2
InChIKeyLHAVGXDGUNRKAJ-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.66
Rot. Bonds2

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

6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride (PubChem CID 18511076) has the molecular formula C18H22ClFN4O and a molecular weight of 364.85 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride.

Molecular Properties

Compound Name6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
PubChem CID18511076
Molecular FormulaC18H22ClFN4O
Molecular Weight364.85 g/mol
Exact Mass364.15
IUPAC Name6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
SMILESCc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3F)cc2n1.Cl.O
InChIInChI=1S/C18H19FN4.ClH.H2O/c1-12-20-16-11-15(13-7-3-4-8-14(13)19)22-17(16)18(21-12)23-9-5-2-6-10-23;;/h3-4,7-8,11,22H,2,5-6,9-10H2,1H3;1H;1H2
InChIKeyLHAVGXDGUNRKAJ-UHFFFAOYSA-N
XLogP3.66
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 11793187
6-(3,4-dimethylphenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
CID 162331783
6-(furan-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10519637
6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
CID 159260871
2-methyl-4-piperidin-1-yl-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine
CID 10786956
2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
CID 18511203
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
CID 160836227
6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
CID 18511378
6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 10685135
2-methyl-4-piperidin-1-yl-6-propyl-5H-pyrrolo[3,2-d]pyrimidine
CID 10589936
[4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate
CID 21129799
2-methyl-4-(2-methylpiperidin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
CID 10807285

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The IUPAC name of 6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride (CID 18511076) is 6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride.
What is the SMILES notation for 6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The canonical SMILES for 6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride is Cc1nc(N2CCCCC2)c2[nH]c(-c3ccccc3F)cc2n1.Cl.O.
What is the InChIKey of 6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
The InChIKey is LHAVGXDGUNRKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4.ClH.H2O/c1-12-20-16-11-15(13-7-3-4-8-14(13)19)22-17(16)18(21-12)23-9-5-2-6-10-23;;/h3-4,7-8,11,22H,2,5-6,9-10H2,1H3;1H;1H2.
What are the key properties of 6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride?
6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride has a molecular weight of 364.85 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride is sourced from PubChem (CID 18511076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).