1-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid

C14H17N3O2S — CID 83214302

IUPAC1-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1Nc1ncnc2sccc12
InChIInChI=1S/C14H17N3O2S/c1-14(13(18)19)6-3-2-4-10(14)17-11-9-5-7-20-12(9)16-8-15-11/h5,7-8,10H,2-4,6H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyJJVJRVNQXZSIPV-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.14
Rot. Bonds3

About 1-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid

1-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid (PubChem CID 83214302) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid
PubChem CID83214302
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCCCC1Nc1ncnc2sccc12
InChIInChI=1S/C14H17N3O2S/c1-14(13(18)19)6-3-2-4-10(14)17-11-9-5-7-20-12(9)16-8-15-11/h5,7-8,10H,2-4,6H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyJJVJRVNQXZSIPV-UHFFFAOYSA-N
XLogP3.14
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid (CID 83214302) is 1-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid is CC1(C(=O)O)CCCCC1Nc1ncnc2sccc12.
What is the InChIKey of 1-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid?
The InChIKey is JJVJRVNQXZSIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-14(13(18)19)6-3-2-4-10(14)17-11-9-5-7-20-12(9)16-8-15-11/h5,7-8,10H,2-4,6H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 1-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid?
1-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid has a molecular weight of 291.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(thieno[2,3-d]pyrimidin-4-ylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 83214302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).