4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid

C17H22N4O2S — CID 90398904

IUPAC4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2ncnc(N3CCC(CN4CCCC4)CC3)c2s1
InChIInChI=1S/C17H22N4O2S/c22-17(23)14-9-13-15(24-14)16(19-11-18-13)21-7-3-12(4-8-21)10-20-5-1-2-6-20/h9,11-12H,1-8,10H2,(H,22,23)
InChIKeyQUYNXQVPSJIUNV-UHFFFAOYSA-N
MW346.46 g/mol
LogP2.70
Rot. Bonds4

About 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid

4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 90398904) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID90398904
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc2ncnc(N3CCC(CN4CCCC4)CC3)c2s1
InChIInChI=1S/C17H22N4O2S/c22-17(23)14-9-13-15(24-14)16(19-11-18-13)21-7-3-12(4-8-21)10-20-5-1-2-6-20/h9,11-12H,1-8,10H2,(H,22,23)
InChIKeyQUYNXQVPSJIUNV-UHFFFAOYSA-N
XLogP2.70
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid (CID 90398904) is 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid is O=C(O)c1cc2ncnc(N3CCC(CN4CCCC4)CC3)c2s1.
What is the InChIKey of 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is QUYNXQVPSJIUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c22-17(23)14-9-13-15(24-14)16(19-11-18-13)21-7-3-12(4-8-21)10-20-5-1-2-6-20/h9,11-12H,1-8,10H2,(H,22,23).
What are the key properties of 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid?
4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 346.46 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 90398904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).