5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine

C24H30N4OS — CID 71572354

IUPAC5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)cc1
InChIInChI=1S/C24H30N4OS/c1-2-6-20(7-3-1)21-17-30-24-22(21)23(25-18-26-24)28-12-8-19(9-13-28)16-29-15-14-27-10-4-5-11-27/h1-3,6-7,17-19H,4-5,8-16H2
InChIKeyJCOAETVVTPULPY-UHFFFAOYSA-N
MW422.60 g/mol
LogP4.69
Rot. Bonds7

About 5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine

5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 71572354) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is 5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID71572354
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC Name5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine
SMILESc1ccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)cc1
InChIInChI=1S/C24H30N4OS/c1-2-6-20(7-3-1)21-17-30-24-22(21)23(25-18-26-24)28-12-8-19(9-13-28)16-29-15-14-27-10-4-5-11-27/h1-3,6-7,17-19H,4-5,8-16H2
InChIKeyJCOAETVVTPULPY-UHFFFAOYSA-N
XLogP4.69
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 54.69
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 5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine (CID 71572354) is 5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine is c1ccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)cc1.
What is the InChIKey of 5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is JCOAETVVTPULPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-2-6-20(7-3-1)21-17-30-24-22(21)23(25-18-26-24)28-12-8-19(9-13-28)16-29-15-14-27-10-4-5-11-27/h1-3,6-7,17-19H,4-5,8-16H2.
What are the key properties of 5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine?
5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 422.60 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-[4-(2-pyrrolidin-1-ylethoxymethyl)piperidin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 71572354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).