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4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one

C19H24N6O2S — CID 155494091

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
SMILESCCc1nnc(N2CC(C(=O)N3Cc4cnc(C(C)(C)C)nc4C3)CC2=O)s1
InChIInChI=1S/C19H24N6O2S/c1-5-14-22-23-18(28-14)25-9-11(6-15(25)26)16(27)24-8-12-7-20-17(19(2,3)4)21-13(12)10-24/h7,11H,5-6,8-10H2,1-4H3
InChIKeySHHVPMJKAZBMDV-UHFFFAOYSA-N
MW400.51 g/mol
LogP2.08
Rot. Bonds3

About 4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one

4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one (PubChem CID 155494091) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is 4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
PubChem CID155494091
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC Name4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
SMILESCCc1nnc(N2CC(C(=O)N3Cc4cnc(C(C)(C)C)nc4C3)CC2=O)s1
InChIInChI=1S/C19H24N6O2S/c1-5-14-22-23-18(28-14)25-9-11(6-15(25)26)16(27)24-8-12-7-20-17(19(2,3)4)21-13(12)10-24/h7,11H,5-6,8-10H2,1-4H3
InChIKeySHHVPMJKAZBMDV-UHFFFAOYSA-N
XLogP2.08
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one (CID 155494091) is 4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one is CCc1nnc(N2CC(C(=O)N3Cc4cnc(C(C)(C)C)nc4C3)CC2=O)s1.
What is the InChIKey of 4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The InChIKey is SHHVPMJKAZBMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-5-14-22-23-18(28-14)25-9-11(6-15(25)26)16(27)24-8-12-7-20-17(19(2,3)4)21-13(12)10-24/h7,11H,5-6,8-10H2,1-4H3.
What are the key properties of 4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one has a molecular weight of 400.51 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 155494091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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