2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride

C23H26Cl2N6O2 — CID 68604984

IUPAC2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride
SMILESCc1nc(N2CCN3C(=O)CCC3C2)c2nc(-c3ccccc3Cl)n([C@H]3CCOC3)c2n1.Cl
InChIInChI=1S/C23H25ClN6O2.ClH/c1-14-25-22(28-9-10-29-15(12-28)6-7-19(29)31)20-23(26-14)30(16-8-11-32-13-16)21(27-20)17-4-2-3-5-18(17)24;/h2-5,15-16H,6-13H2,1H3;1H/t15?,16-;/m0./s1
InChIKeyDMPNSYPEPMBEDS-UFUZRDLVSA-N
MW489.41 g/mol
LogP3.65
Rot. Bonds3

About 2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride

2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride (PubChem CID 68604984) has the molecular formula C23H26Cl2N6O2 and a molecular weight of 489.41 g/mol. Its IUPAC name is 2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride.

Molecular Properties

Compound Name2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride
PubChem CID68604984
Molecular FormulaC23H26Cl2N6O2
Molecular Weight489.41 g/mol
Exact Mass488.15
IUPAC Name2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride
SMILESCc1nc(N2CCN3C(=O)CCC3C2)c2nc(-c3ccccc3Cl)n([C@H]3CCOC3)c2n1.Cl
InChIInChI=1S/C23H25ClN6O2.ClH/c1-14-25-22(28-9-10-29-15(12-28)6-7-19(29)31)20-23(26-14)30(16-8-11-32-13-16)21(27-20)17-4-2-3-5-18(17)24;/h2-5,15-16H,6-13H2,1H3;1H/t15?,16-;/m0./s1
InChIKeyDMPNSYPEPMBEDS-UFUZRDLVSA-N
XLogP3.65
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride?
The IUPAC name of 2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride (CID 68604984) is 2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride.
What is the SMILES notation for 2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride?
The canonical SMILES for 2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride is Cc1nc(N2CCN3C(=O)CCC3C2)c2nc(-c3ccccc3Cl)n([C@H]3CCOC3)c2n1.Cl.
What is the InChIKey of 2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride?
The InChIKey is DMPNSYPEPMBEDS-UFUZRDLVSA-N. The full InChI is InChI=1S/C23H25ClN6O2.ClH/c1-14-25-22(28-9-10-29-15(12-28)6-7-19(29)31)20-23(26-14)30(16-8-11-32-13-16)21(27-20)17-4-2-3-5-18(17)24;/h2-5,15-16H,6-13H2,1H3;1H/t15?,16-;/m0./s1.
What are the key properties of 2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride?
2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride has a molecular weight of 489.41 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-chlorophenyl)-2-methyl-9-[(3S)-oxolan-3-yl]purin-6-yl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;hydrochloride is sourced from PubChem (CID 68604984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).