(2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C20H25N7O2S — CID 155799377

IUPAC(2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCOCCn1cnc2c(N3CC4CN(C(=O)c5sc(C)nc5C)CC4C3)ncnc21
InChIInChI=1S/C20H25N7O2S/c1-12-17(30-13(2)24-12)20(28)27-8-14-6-26(7-15(14)9-27)19-16-18(21-10-22-19)25(11-23-16)4-5-29-3/h10-11,14-15H,4-9H2,1-3H3
InChIKeyBIVHXKQVWNLLJS-UHFFFAOYSA-N
MW427.53 g/mol
LogP1.75
Rot. Bonds5

About (2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

(2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 155799377) has the molecular formula C20H25N7O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID155799377
Molecular FormulaC20H25N7O2S
Molecular Weight427.53 g/mol
Exact Mass427.18
IUPAC Name(2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCOCCn1cnc2c(N3CC4CN(C(=O)c5sc(C)nc5C)CC4C3)ncnc21
InChIInChI=1S/C20H25N7O2S/c1-12-17(30-13(2)24-12)20(28)27-8-14-6-26(7-15(14)9-27)19-16-18(21-10-22-19)25(11-23-16)4-5-29-3/h10-11,14-15H,4-9H2,1-3H3
InChIKeyBIVHXKQVWNLLJS-UHFFFAOYSA-N
XLogP1.75
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of (2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 155799377) is (2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for (2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for (2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is COCCn1cnc2c(N3CC4CN(C(=O)c5sc(C)nc5C)CC4C3)ncnc21.
What is the InChIKey of (2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is BIVHXKQVWNLLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O2S/c1-12-17(30-13(2)24-12)20(28)27-8-14-6-26(7-15(14)9-27)19-16-18(21-10-22-19)25(11-23-16)4-5-29-3/h10-11,14-15H,4-9H2,1-3H3.
What are the key properties of (2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
(2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 427.53 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 155799377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).