ethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate

C19H25N7O3S — CID 167817157

IUPACethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN(C)C)nc(Nc3cnn(CC(=O)NC)c3)c2c1C
InChIInChI=1S/C19H25N7O3S/c1-6-29-19(28)16-11(2)15-17(23-13(9-25(4)5)24-18(15)30-16)22-12-7-21-26(8-12)10-14(27)20-3/h7-8H,6,9-10H2,1-5H3,(H,20,27)(H,22,23,24)
InChIKeyMYXCSSWLRAURJO-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.92
Rot. Bonds8

About ethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 167817157) has the molecular formula C19H25N7O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is ethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID167817157
Molecular FormulaC19H25N7O3S
Molecular Weight431.52 g/mol
Exact Mass431.17
IUPAC Nameethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN(C)C)nc(Nc3cnn(CC(=O)NC)c3)c2c1C
InChIInChI=1S/C19H25N7O3S/c1-6-29-19(28)16-11(2)15-17(23-13(9-25(4)5)24-18(15)30-16)22-12-7-21-26(8-12)10-14(27)20-3/h7-8H,6,9-10H2,1-5H3,(H,20,27)(H,22,23,24)
InChIKeyMYXCSSWLRAURJO-UHFFFAOYSA-N
XLogP1.92
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate (CID 167817157) is ethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CN(C)C)nc(Nc3cnn(CC(=O)NC)c3)c2c1C.
What is the InChIKey of ethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MYXCSSWLRAURJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3S/c1-6-29-19(28)16-11(2)15-17(23-13(9-25(4)5)24-18(15)30-16)22-12-7-21-26(8-12)10-14(27)20-3/h7-8H,6,9-10H2,1-5H3,(H,20,27)(H,22,23,24).
What are the key properties of ethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 431.52 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(dimethylamino)methyl]-5-methyl-4-[[1-[2-(methylamino)-2-oxoethyl]pyrazol-4-yl]amino]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 167817157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).