(8S)-8-ethyl-1,4-dimethyl-2-phenyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrate;hydrochloride

C17H22ClN5O2 — CID 71452689

IUPAC(8S)-8-ethyl-1,4-dimethyl-2-phenyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrate;hydrochloride
SMILESCC[C@H]1CN2C(=O)N(C)c3nc(-c4ccccc4)n(C)c3C2=N1.Cl.O
InChIInChI=1S/C17H19N5O.ClH.H2O/c1-4-12-10-22-16(18-12)13-15(21(3)17(22)23)19-14(20(13)2)11-8-6-5-7-9-11;;/h5-9,12H,4,10H2,1-3H3;1H;1H2/t12-;;/m0../s1
InChIKeyCBIIGYMTSYTSGB-LTCKWSDVSA-N
MW363.85 g/mol
LogP2.09
Rot. Bonds2

About (8S)-8-ethyl-1,4-dimethyl-2-phenyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrate;hydrochloride

(8S)-8-ethyl-1,4-dimethyl-2-phenyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrate;hydrochloride (PubChem CID 71452689) has the molecular formula C17H22ClN5O2 and a molecular weight of 363.85 g/mol. Its IUPAC name is (8S)-8-ethyl-1,4-dimethyl-2-phenyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrate;hydrochloride.

Molecular Properties

Compound Name(8S)-8-ethyl-1,4-dimethyl-2-phenyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrate;hydrochloride
PubChem CID71452689
Molecular FormulaC17H22ClN5O2
Molecular Weight363.85 g/mol
Exact Mass363.15
IUPAC Name(8S)-8-ethyl-1,4-dimethyl-2-phenyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrate;hydrochloride
SMILESCC[C@H]1CN2C(=O)N(C)c3nc(-c4ccccc4)n(C)c3C2=N1.Cl.O
InChIInChI=1S/C17H19N5O.ClH.H2O/c1-4-12-10-22-16(18-12)13-15(21(3)17(22)23)19-14(20(13)2)11-8-6-5-7-9-11;;/h5-9,12H,4,10H2,1-3H3;1H;1H2/t12-;;/m0../s1
InChIKeyCBIIGYMTSYTSGB-LTCKWSDVSA-N
XLogP2.09
TPSA85.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-ethyl-1,4-dimethyl-2-phenyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrate;hydrochloride?
The IUPAC name of (8S)-8-ethyl-1,4-dimethyl-2-phenyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrate;hydrochloride (CID 71452689) is (8S)-8-ethyl-1,4-dimethyl-2-phenyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrate;hydrochloride.
What is the SMILES notation for (8S)-8-ethyl-1,4-dimethyl-2-phenyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrate;hydrochloride?
The canonical SMILES for (8S)-8-ethyl-1,4-dimethyl-2-phenyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrate;hydrochloride is CC[C@H]1CN2C(=O)N(C)c3nc(-c4ccccc4)n(C)c3C2=N1.Cl.O.
What is the InChIKey of (8S)-8-ethyl-1,4-dimethyl-2-phenyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrate;hydrochloride?
The InChIKey is CBIIGYMTSYTSGB-LTCKWSDVSA-N. The full InChI is InChI=1S/C17H19N5O.ClH.H2O/c1-4-12-10-22-16(18-12)13-15(21(3)17(22)23)19-14(20(13)2)11-8-6-5-7-9-11;;/h5-9,12H,4,10H2,1-3H3;1H;1H2/t12-;;/m0../s1.
What are the key properties of (8S)-8-ethyl-1,4-dimethyl-2-phenyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrate;hydrochloride?
(8S)-8-ethyl-1,4-dimethyl-2-phenyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrate;hydrochloride has a molecular weight of 363.85 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-ethyl-1,4-dimethyl-2-phenyl-7,8-dihydroimidazo[2,1-f]purin-5-one;hydrate;hydrochloride is sourced from PubChem (CID 71452689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).