5-[2-(3,4-difluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid

C20H21F2N5O2S — CID 59354047

IUPAC5-[2-(3,4-difluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESCN(C)CCCNc1nc(Nc2ccc(F)c(F)c2)ncc1-c1ccc(C(=O)O)s1
InChIInChI=1S/C20H21F2N5O2S/c1-27(2)9-3-8-23-18-13(16-6-7-17(30-16)19(28)29)11-24-20(26-18)25-12-4-5-14(21)15(22)10-12/h4-7,10-11H,3,8-9H2,1-2H3,(H,28,29)(H2,23,24,25,26)
InChIKeyZUXPRYLVEWJEEN-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.29
Rot. Bonds9

About 5-[2-(3,4-difluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid

5-[2-(3,4-difluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid (PubChem CID 59354047) has the molecular formula C20H21F2N5O2S and a molecular weight of 433.48 g/mol. Its IUPAC name is 5-[2-(3,4-difluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(3,4-difluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
PubChem CID59354047
Molecular FormulaC20H21F2N5O2S
Molecular Weight433.48 g/mol
Exact Mass433.14
IUPAC Name5-[2-(3,4-difluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESCN(C)CCCNc1nc(Nc2ccc(F)c(F)c2)ncc1-c1ccc(C(=O)O)s1
InChIInChI=1S/C20H21F2N5O2S/c1-27(2)9-3-8-23-18-13(16-6-7-17(30-16)19(28)29)11-24-20(26-18)25-12-4-5-14(21)15(22)10-12/h4-7,10-11H,3,8-9H2,1-2H3,(H,28,29)(H2,23,24,25,26)
InChIKeyZUXPRYLVEWJEEN-UHFFFAOYSA-N
XLogP4.29
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-(3,4-difluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-(3,4-difluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid (CID 59354047) is 5-[2-(3,4-difluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-(3,4-difluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-(3,4-difluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid is CN(C)CCCNc1nc(Nc2ccc(F)c(F)c2)ncc1-c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[2-(3,4-difluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The InChIKey is ZUXPRYLVEWJEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O2S/c1-27(2)9-3-8-23-18-13(16-6-7-17(30-16)19(28)29)11-24-20(26-18)25-12-4-5-14(21)15(22)10-12/h4-7,10-11H,3,8-9H2,1-2H3,(H,28,29)(H2,23,24,25,26).
What are the key properties of 5-[2-(3,4-difluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid?
5-[2-(3,4-difluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 433.48 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,4-difluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59354047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).