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

C19H28N4OS — CID 71572353

IUPAC4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCN1CCCC1CCOCC1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C19H28N4OS/c1-22-8-2-3-16(22)6-11-24-13-15-4-9-23(10-5-15)18-17-7-12-25-19(17)21-14-20-18/h7,12,14-16H,2-6,8-11,13H2,1H3
InChIKeyGRJXNQIZQDSQPC-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.41
Rot. Bonds6

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

4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 71572353) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID71572353
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCN1CCCC1CCOCC1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C19H28N4OS/c1-22-8-2-3-16(22)6-11-24-13-15-4-9-23(10-5-15)18-17-7-12-25-19(17)21-14-20-18/h7,12,14-16H,2-6,8-11,13H2,1H3
InChIKeyGRJXNQIZQDSQPC-UHFFFAOYSA-N
XLogP3.41
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine (CID 71572353) is 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine is CN1CCCC1CCOCC1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is GRJXNQIZQDSQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-22-8-2-3-16(22)6-11-24-13-15-4-9-23(10-5-15)18-17-7-12-25-19(17)21-14-20-18/h7,12,14-16H,2-6,8-11,13H2,1H3.
What are the key properties of 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine?
4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 360.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1-methylpyrrolidin-2-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 71572353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).