methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate

C14H15N5O2S — CID 47054742

IUPACmethyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(Nc3cnn(C)c3)c2c1C
InChIInChI=1S/C14H15N5O2S/c1-7-10-12(18-9-5-15-19(3)6-9)16-8(2)17-13(10)22-11(7)14(20)21-4/h5-6H,1-4H3,(H,16,17,18)
InChIKeyWFLRHBVUNBAIHX-UHFFFAOYSA-N
MW317.37 g/mol
LogP2.57
Rot. Bonds3

About methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate

methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 47054742) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID47054742
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC Namemethyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCOC(=O)c1sc2nc(C)nc(Nc3cnn(C)c3)c2c1C
InChIInChI=1S/C14H15N5O2S/c1-7-10-12(18-9-5-15-19(3)6-9)16-8(2)17-13(10)22-11(7)14(20)21-4/h5-6H,1-4H3,(H,16,17,18)
InChIKeyWFLRHBVUNBAIHX-UHFFFAOYSA-N
XLogP2.57
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 47054742) is methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate is COC(=O)c1sc2nc(C)nc(Nc3cnn(C)c3)c2c1C.
What is the InChIKey of methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is WFLRHBVUNBAIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O2S/c1-7-10-12(18-9-5-15-19(3)6-9)16-8(2)17-13(10)22-11(7)14(20)21-4/h5-6H,1-4H3,(H,16,17,18).
What are the key properties of methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate?
methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 317.37 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,5-dimethyl-4-[(1-methylpyrazol-4-yl)amino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 47054742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).