5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine

C21H32N4OS — CID 71572355

IUPAC5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCC(COCCC4CCCN4C)CC3)c2c1C
InChIInChI=1S/C21H32N4OS/c1-15-16(2)27-21-19(15)20(22-14-23-21)25-10-6-17(7-11-25)13-26-12-8-18-5-4-9-24(18)3/h14,17-18H,4-13H2,1-3H3
InChIKeyQLSXCRNEKFKMKC-UHFFFAOYSA-N
MW388.58 g/mol
LogP4.03
Rot. Bonds6

About 5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine

5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 71572355) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID71572355
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1sc2ncnc(N3CCC(COCCC4CCCN4C)CC3)c2c1C
InChIInChI=1S/C21H32N4OS/c1-15-16(2)27-21-19(15)20(22-14-23-21)25-10-6-17(7-11-25)13-26-12-8-18-5-4-9-24(18)3/h14,17-18H,4-13H2,1-3H3
InChIKeyQLSXCRNEKFKMKC-UHFFFAOYSA-N
XLogP4.03
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine 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 5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine (CID 71572355) is 5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine is Cc1sc2ncnc(N3CCC(COCCC4CCCN4C)CC3)c2c1C.
What is the InChIKey of 5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is QLSXCRNEKFKMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-15-16(2)27-21-19(15)20(22-14-23-21)25-10-6-17(7-11-25)13-26-12-8-18-5-4-9-24(18)3/h14,17-18H,4-13H2,1-3H3.
What are the key properties of 5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine?
5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 388.58 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 71572355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).