tert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

C17H24N4O4S — CID 122462519

IUPACtert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC1CCN(c2nc(S(C)=O)nc3c2C(=O)N(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C17H24N4O4S/c1-10-6-7-20(8-10)13-12-11(18-15(19-13)26(5)24)9-21(14(12)22)16(23)25-17(2,3)4/h10H,6-9H2,1-5H3
InChIKeyRRODKRFZZNZGBG-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.95
Rot. Bonds2

About tert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 122462519) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is tert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID122462519
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Nametert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC1CCN(c2nc(S(C)=O)nc3c2C(=O)N(C(=O)OC(C)(C)C)C3)C1
InChIInChI=1S/C17H24N4O4S/c1-10-6-7-20(8-10)13-12-11(18-15(19-13)26(5)24)9-21(14(12)22)16(23)25-17(2,3)4/h10H,6-9H2,1-5H3
InChIKeyRRODKRFZZNZGBG-UHFFFAOYSA-N
XLogP1.95
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 122462519) is tert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is CC1CCN(c2nc(S(C)=O)nc3c2C(=O)N(C(=O)OC(C)(C)C)C3)C1.
What is the InChIKey of tert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is RRODKRFZZNZGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-10-6-7-20(8-10)13-12-11(18-15(19-13)26(5)24)9-21(14(12)22)16(23)25-17(2,3)4/h10H,6-9H2,1-5H3.
What are the key properties of tert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 380.47 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methylpyrrolidin-1-yl)-2-methylsulfinyl-5-oxo-7H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 122462519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).