1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

C15H19N5OS2 — CID 56754390

IUPAC1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2Cc3cnc(C(C)(C)C)nc3C2)s1
InChIInChI=1S/C15H19N5OS2/c1-9-18-19-14(23-9)22-8-12(21)20-6-10-5-16-13(15(2,3)4)17-11(10)7-20/h5H,6-8H2,1-4H3
InChIKeyZRVBGYRVUXEICS-UHFFFAOYSA-N
MW349.49 g/mol
LogP2.57
Rot. Bonds3

About 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone

1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (PubChem CID 56754390) has the molecular formula C15H19N5OS2 and a molecular weight of 349.49 g/mol. Its IUPAC name is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
PubChem CID56754390
Molecular FormulaC15H19N5OS2
Molecular Weight349.49 g/mol
Exact Mass349.10
IUPAC Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
SMILESCc1nnc(SCC(=O)N2Cc3cnc(C(C)(C)C)nc3C2)s1
InChIInChI=1S/C15H19N5OS2/c1-9-18-19-14(23-9)22-8-12(21)20-6-10-5-16-13(15(2,3)4)17-11(10)7-20/h5H,6-8H2,1-4H3
InChIKeyZRVBGYRVUXEICS-UHFFFAOYSA-N
XLogP2.57
TPSA71.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone (CID 56754390) is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is Cc1nnc(SCC(=O)N2Cc3cnc(C(C)(C)C)nc3C2)s1.
What is the InChIKey of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
The InChIKey is ZRVBGYRVUXEICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5OS2/c1-9-18-19-14(23-9)22-8-12(21)20-6-10-5-16-13(15(2,3)4)17-11(10)7-20/h5H,6-8H2,1-4H3.
What are the key properties of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone?
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone has a molecular weight of 349.49 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 56754390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).