5-methyl-2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylic acid

C20H18N6O3S — CID 155343078

IUPAC5-methyl-2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)n(-c2nc(N3CCOCC3)c3sc(-c4ccncc4)cc3n2)n1
InChIInChI=1S/C20H18N6O3S/c1-12-10-15(19(27)28)26(24-12)20-22-14-11-16(13-2-4-21-5-3-13)30-17(14)18(23-20)25-6-8-29-9-7-25/h2-5,10-11H,6-9H2,1H3,(H,27,28)
InChIKeyKKIYDBPHVJRASA-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.78
Rot. Bonds4

About 5-methyl-2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylic acid

5-methyl-2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylic acid (PubChem CID 155343078) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 5-methyl-2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylic acid
PubChem CID155343078
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name5-methyl-2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylic acid
SMILESCc1cc(C(=O)O)n(-c2nc(N3CCOCC3)c3sc(-c4ccncc4)cc3n2)n1
InChIInChI=1S/C20H18N6O3S/c1-12-10-15(19(27)28)26(24-12)20-22-14-11-16(13-2-4-21-5-3-13)30-17(14)18(23-20)25-6-8-29-9-7-25/h2-5,10-11H,6-9H2,1H3,(H,27,28)
InChIKeyKKIYDBPHVJRASA-UHFFFAOYSA-N
XLogP2.78
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylic acid?
The IUPAC name of 5-methyl-2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylic acid (CID 155343078) is 5-methyl-2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylic acid?
The canonical SMILES for 5-methyl-2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylic acid is Cc1cc(C(=O)O)n(-c2nc(N3CCOCC3)c3sc(-c4ccncc4)cc3n2)n1.
What is the InChIKey of 5-methyl-2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylic acid?
The InChIKey is KKIYDBPHVJRASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-12-10-15(19(27)28)26(24-12)20-22-14-11-16(13-2-4-21-5-3-13)30-17(14)18(23-20)25-6-8-29-9-7-25/h2-5,10-11H,6-9H2,1H3,(H,27,28).
What are the key properties of 5-methyl-2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylic acid?
5-methyl-2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylic acid has a molecular weight of 422.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylic acid is sourced from PubChem (CID 155343078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).