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

C19H26N4O3S — CID 71654991

IUPAC4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid
SMILESCC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(=O)O)sc23)CC1
InChIInChI=1S/C19H26N4O3S/c1-19(2,3)18(26)20-7-4-12-5-8-23(9-6-12)16-15-13(21-11-22-16)10-14(27-15)17(24)25/h10-12H,4-9H2,1-3H3,(H,20,26)(H,24,25)
InChIKeyLNUHGARTZKDJOD-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.16
Rot. Bonds5

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

4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid (PubChem CID 71654991) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid
PubChem CID71654991
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid
SMILESCC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(=O)O)sc23)CC1
InChIInChI=1S/C19H26N4O3S/c1-19(2,3)18(26)20-7-4-12-5-8-23(9-6-12)16-15-13(21-11-22-16)10-14(27-15)17(24)25/h10-12H,4-9H2,1-3H3,(H,20,26)(H,24,25)
InChIKeyLNUHGARTZKDJOD-UHFFFAOYSA-N
XLogP3.16
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid (CID 71654991) is 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid is CC(C)(C)C(=O)NCCC1CCN(c2ncnc3cc(C(=O)O)sc23)CC1.
What is the InChIKey of 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid?
The InChIKey is LNUHGARTZKDJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-19(2,3)18(26)20-7-4-12-5-8-23(9-6-12)16-15-13(21-11-22-16)10-14(27-15)17(24)25/h10-12H,4-9H2,1-3H3,(H,20,26)(H,24,25).
What are the key properties of 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid?
4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid has a molecular weight of 390.51 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2,2-dimethylpropanoylamino)ethyl]piperidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 71654991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).