5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

C22H26N4O4S — CID 22585754

IUPAC5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cc(CNC(=O)c2sc3ncnc(N4CCCC4)c3c2C)cc(OC)c1OC
InChIInChI=1S/C22H26N4O4S/c1-13-17-20(26-7-5-6-8-26)24-12-25-22(17)31-19(13)21(27)23-11-14-9-15(28-2)18(30-4)16(10-14)29-3/h9-10,12H,5-8,11H2,1-4H3,(H,23,27)
InChIKeySQGLREDYZQUMEA-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.56
Rot. Bonds7

About 5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide

5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 22585754) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID22585754
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cc(CNC(=O)c2sc3ncnc(N4CCCC4)c3c2C)cc(OC)c1OC
InChIInChI=1S/C22H26N4O4S/c1-13-17-20(26-7-5-6-8-26)24-12-25-22(17)31-19(13)21(27)23-11-14-9-15(28-2)18(30-4)16(10-14)29-3/h9-10,12H,5-8,11H2,1-4H3,(H,23,27)
InChIKeySQGLREDYZQUMEA-UHFFFAOYSA-N
XLogP3.56
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(azepan-1-yl)-N-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585757
4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585759
N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46363776
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46344881
N-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46344786
4-(azepan-1-yl)-N-[(2,5-dimethylphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585781
4-(azocan-1-yl)-5-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26338976
4-(azepan-1-yl)-5-methyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585772
4-(azocan-1-yl)-5-methyl-N-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42379109
5-methyl-N-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344683
4-(4-ethylpiperazin-1-yl)-N-[(2-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20956833
N-[(3-methoxyphenyl)methyl]-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344842

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 22585754) is 5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide is COc1cc(CNC(=O)c2sc3ncnc(N4CCCC4)c3c2C)cc(OC)c1OC.
What is the InChIKey of 5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SQGLREDYZQUMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-13-17-20(26-7-5-6-8-26)24-12-25-22(17)31-19(13)21(27)23-11-14-9-15(28-2)18(30-4)16(10-14)29-3/h9-10,12H,5-8,11H2,1-4H3,(H,23,27).
What are the key properties of 5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide?
5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 22585754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).