5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid

C22H26ClN5O3S — CID 59353358

IUPAC5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESCOc1cc(Cl)c(C)cc1Nc1ncc(-c2ccc(C(=O)O)s2)c(NCCCN(C)C)n1
InChIInChI=1S/C22H26ClN5O3S/c1-13-10-16(17(31-4)11-15(13)23)26-22-25-12-14(18-6-7-19(32-18)21(29)30)20(27-22)24-8-5-9-28(2)3/h6-7,10-12H,5,8-9H2,1-4H3,(H,29,30)(H2,24,25,26,27)
InChIKeyVHXKVCWAUJCBEM-UHFFFAOYSA-N
MW476.00 g/mol
LogP4.98
Rot. Bonds10

About 5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid

5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid (PubChem CID 59353358) has the molecular formula C22H26ClN5O3S and a molecular weight of 476.00 g/mol. Its IUPAC name is 5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
PubChem CID59353358
Molecular FormulaC22H26ClN5O3S
Molecular Weight476.00 g/mol
Exact Mass475.14
IUPAC Name5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
SMILESCOc1cc(Cl)c(C)cc1Nc1ncc(-c2ccc(C(=O)O)s2)c(NCCCN(C)C)n1
InChIInChI=1S/C22H26ClN5O3S/c1-13-10-16(17(31-4)11-15(13)23)26-22-25-12-14(18-6-7-19(32-18)21(29)30)20(27-22)24-8-5-9-28(2)3/h6-7,10-12H,5,8-9H2,1-4H3,(H,29,30)(H2,24,25,26,27)
InChIKeyVHXKVCWAUJCBEM-UHFFFAOYSA-N
XLogP4.98
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid (CID 59353358) is 5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid is COc1cc(Cl)c(C)cc1Nc1ncc(-c2ccc(C(=O)O)s2)c(NCCCN(C)C)n1.
What is the InChIKey of 5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid?
The InChIKey is VHXKVCWAUJCBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3S/c1-13-10-16(17(31-4)11-15(13)23)26-22-25-12-14(18-6-7-19(32-18)21(29)30)20(27-22)24-8-5-9-28(2)3/h6-7,10-12H,5,8-9H2,1-4H3,(H,29,30)(H2,24,25,26,27).
What are the key properties of 5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid?
5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid has a molecular weight of 476.00 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 59353358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).