6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride

C19H24Cl2N6O — CID 171330744

IUPAC6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(c4ncnc5nc[nH]c45)C[C@@H]3CN2C)cc1.Cl.Cl
InChIInChI=1S/C19H22N6O.2ClH/c1-24-7-13-8-25(19-16-18(21-10-20-16)22-11-23-19)9-15(13)17(24)12-3-5-14(26-2)6-4-12;;/h3-6,10-11,13,15,17H,7-9H2,1-2H3,(H,20,21,22,23);2*1H/t13-,15+,17+;;/m0../s1
InChIKeyKDEZSVAIAPTHHL-YMUZZGRNSA-N
MW423.35 g/mol
LogP2.94
Rot. Bonds3

About 6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride

6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride (PubChem CID 171330744) has the molecular formula C19H24Cl2N6O and a molecular weight of 423.35 g/mol. Its IUPAC name is 6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride.

Molecular Properties

Compound Name6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride
PubChem CID171330744
Molecular FormulaC19H24Cl2N6O
Molecular Weight423.35 g/mol
Exact Mass422.14
IUPAC Name6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride
SMILESCOc1ccc([C@@H]2[C@@H]3CN(c4ncnc5nc[nH]c45)C[C@@H]3CN2C)cc1.Cl.Cl
InChIInChI=1S/C19H22N6O.2ClH/c1-24-7-13-8-25(19-16-18(21-10-20-16)22-11-23-19)9-15(13)17(24)12-3-5-14(26-2)6-4-12;;/h3-6,10-11,13,15,17H,7-9H2,1-2H3,(H,20,21,22,23);2*1H/t13-,15+,17+;;/m0../s1
InChIKeyKDEZSVAIAPTHHL-YMUZZGRNSA-N
XLogP2.94
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride with MolForge

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Related Compounds

6-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbonitrile;dihydrochloride
CID 171330097
6-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-7H-purine
CID 94145823
(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-5-(5-propylpyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329934
(3R,4S)-4-(3-methoxyphenyl)-1-(7H-purin-6-yl)pyrrolidin-3-amine
CID 72851598
4-[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1-methylpyrrolo[2,3-b]pyridine;dihydrochloride
CID 171330111
2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-tert-butyl-1,3,4-oxadiazole;hydrochloride
CID 171709977
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-7H-purin-6-amine
CID 133315969
2-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid;dihydrochloride
CID 171329760
(2S,6R)-2,6-dimethyl-4-(7H-purin-6-yl)morpholine
CID 756697
(3R,3aS,6aR)-5-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;dihydrochloride
CID 171329641
(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171708057
(3aR,6aS)-2-methyl-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione;formic acid
CID 154910539

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride?
The IUPAC name of 6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride (CID 171330744) is 6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride.
What is the SMILES notation for 6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride?
The canonical SMILES for 6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride is COc1ccc([C@@H]2[C@@H]3CN(c4ncnc5nc[nH]c45)C[C@@H]3CN2C)cc1.Cl.Cl.
What is the InChIKey of 6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride?
The InChIKey is KDEZSVAIAPTHHL-YMUZZGRNSA-N. The full InChI is InChI=1S/C19H22N6O.2ClH/c1-24-7-13-8-25(19-16-18(21-10-20-16)22-11-23-19)9-15(13)17(24)12-3-5-14(26-2)6-4-12;;/h3-6,10-11,13,15,17H,7-9H2,1-2H3,(H,20,21,22,23);2*1H/t13-,15+,17+;;/m0../s1.
What are the key properties of 6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride?
6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride has a molecular weight of 423.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7H-purine;dihydrochloride is sourced from PubChem (CID 171330744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).