4-[(4,4-difluorocyclohexyl)amino]thieno[3,2-d]pyrimidine-7-carboxylic acid

C13H13F2N3O2S — CID 67970708

IUPAC4-[(4,4-difluorocyclohexyl)amino]thieno[3,2-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1csc2c(NC3CCC(F)(F)CC3)ncnc12
InChIInChI=1S/C13H13F2N3O2S/c14-13(15)3-1-7(2-4-13)18-11-10-9(16-6-17-11)8(5-21-10)12(19)20/h5-7H,1-4H2,(H,19,20)(H,16,17,18)
InChIKeyCBASZLFKDHVQCK-UHFFFAOYSA-N
MW313.33 g/mol
LogP3.38
Rot. Bonds3

About 4-[(4,4-difluorocyclohexyl)amino]thieno[3,2-d]pyrimidine-7-carboxylic acid

4-[(4,4-difluorocyclohexyl)amino]thieno[3,2-d]pyrimidine-7-carboxylic acid (PubChem CID 67970708) has the molecular formula C13H13F2N3O2S and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-[(4,4-difluorocyclohexyl)amino]thieno[3,2-d]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name4-[(4,4-difluorocyclohexyl)amino]thieno[3,2-d]pyrimidine-7-carboxylic acid
PubChem CID67970708
Molecular FormulaC13H13F2N3O2S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name4-[(4,4-difluorocyclohexyl)amino]thieno[3,2-d]pyrimidine-7-carboxylic acid
SMILESO=C(O)c1csc2c(NC3CCC(F)(F)CC3)ncnc12
InChIInChI=1S/C13H13F2N3O2S/c14-13(15)3-1-7(2-4-13)18-11-10-9(16-6-17-11)8(5-21-10)12(19)20/h5-7H,1-4H2,(H,19,20)(H,16,17,18)
InChIKeyCBASZLFKDHVQCK-UHFFFAOYSA-N
XLogP3.38
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-difluorocyclohexyl)amino]thieno[3,2-d]pyrimidine-7-carboxylic acid?
The IUPAC name of 4-[(4,4-difluorocyclohexyl)amino]thieno[3,2-d]pyrimidine-7-carboxylic acid (CID 67970708) is 4-[(4,4-difluorocyclohexyl)amino]thieno[3,2-d]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 4-[(4,4-difluorocyclohexyl)amino]thieno[3,2-d]pyrimidine-7-carboxylic acid?
The canonical SMILES for 4-[(4,4-difluorocyclohexyl)amino]thieno[3,2-d]pyrimidine-7-carboxylic acid is O=C(O)c1csc2c(NC3CCC(F)(F)CC3)ncnc12.
What is the InChIKey of 4-[(4,4-difluorocyclohexyl)amino]thieno[3,2-d]pyrimidine-7-carboxylic acid?
The InChIKey is CBASZLFKDHVQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O2S/c14-13(15)3-1-7(2-4-13)18-11-10-9(16-6-17-11)8(5-21-10)12(19)20/h5-7H,1-4H2,(H,19,20)(H,16,17,18).
What are the key properties of 4-[(4,4-difluorocyclohexyl)amino]thieno[3,2-d]pyrimidine-7-carboxylic acid?
4-[(4,4-difluorocyclohexyl)amino]thieno[3,2-d]pyrimidine-7-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluorocyclohexyl)amino]thieno[3,2-d]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 67970708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).