ethyl 5-methyl-1-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylate

C22H22N6O3S — CID 155343198

IUPACethyl 5-methyl-1-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2nc(N3CCOCC3)c3sc(-c4ccncc4)cc3n2)n1
InChIInChI=1S/C22H22N6O3S/c1-3-31-21(29)17-12-14(2)28(26-17)22-24-16-13-18(15-4-6-23-7-5-15)32-19(16)20(25-22)27-8-10-30-11-9-27/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyPIGSFLGBLPHRGB-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.26
Rot. Bonds5

About ethyl 5-methyl-1-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylate

ethyl 5-methyl-1-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylate (PubChem CID 155343198) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is ethyl 5-methyl-1-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylate
PubChem CID155343198
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Nameethyl 5-methyl-1-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(-c2nc(N3CCOCC3)c3sc(-c4ccncc4)cc3n2)n1
InChIInChI=1S/C22H22N6O3S/c1-3-31-21(29)17-12-14(2)28(26-17)22-24-16-13-18(15-4-6-23-7-5-15)32-19(16)20(25-22)27-8-10-30-11-9-27/h4-7,12-13H,3,8-11H2,1-2H3
InChIKeyPIGSFLGBLPHRGB-UHFFFAOYSA-N
XLogP3.26
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-1-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylate (CID 155343198) is ethyl 5-methyl-1-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(-c2nc(N3CCOCC3)c3sc(-c4ccncc4)cc3n2)n1.
What is the InChIKey of ethyl 5-methyl-1-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylate?
The InChIKey is PIGSFLGBLPHRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-3-31-21(29)17-12-14(2)28(26-17)22-24-16-13-18(15-4-6-23-7-5-15)32-19(16)20(25-22)27-8-10-30-11-9-27/h4-7,12-13H,3,8-11H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylate?
ethyl 5-methyl-1-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylate has a molecular weight of 450.52 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-(4-morpholin-4-yl-6-pyridin-4-ylthieno[3,2-d]pyrimidin-2-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 155343198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).