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

C19H23N5O2S — CID 133341842

IUPACethyl 5-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCC(Cc4cnn(C)c4)C3)c2c1C
InChIInChI=1S/C19H23N5O2S/c1-4-26-19(25)16-12(2)15-17(20-11-21-18(15)27-16)24-6-5-13(10-24)7-14-8-22-23(3)9-14/h8-9,11,13H,4-7,10H2,1-3H3
InChIKeyOWWQVCOYRAFTKF-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.98
Rot. Bonds5

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

ethyl 5-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 133341842) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is ethyl 5-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID133341842
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Nameethyl 5-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2ncnc(N3CCC(Cc4cnn(C)c4)C3)c2c1C
InChIInChI=1S/C19H23N5O2S/c1-4-26-19(25)16-12(2)15-17(20-11-21-18(15)27-16)24-6-5-13(10-24)7-14-8-22-23(3)9-14/h8-9,11,13H,4-7,10H2,1-3H3
InChIKeyOWWQVCOYRAFTKF-UHFFFAOYSA-N
XLogP2.98
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 133341842) is ethyl 5-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2ncnc(N3CCC(Cc4cnn(C)c4)C3)c2c1C.
What is the InChIKey of ethyl 5-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is OWWQVCOYRAFTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-4-26-19(25)16-12(2)15-17(20-11-21-18(15)27-16)24-6-5-13(10-24)7-14-8-22-23(3)9-14/h8-9,11,13H,4-7,10H2,1-3H3.
What are the key properties of ethyl 5-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 385.49 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 133341842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).