N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C24H31N5O3S — CID 46344881

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCOc1cc(CNC(=O)c2sc3ncnc(N4CCN(CC)CC4)c3c2C)ccc1OC
InChIInChI=1S/C24H31N5O3S/c1-5-28-9-11-29(12-10-28)22-20-16(3)21(33-24(20)27-15-26-22)23(30)25-14-17-7-8-18(31-4)19(13-17)32-6-2/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H,25,30)
InChIKeyULMXNDYOKAVKLM-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.48
Rot. Bonds8

About N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46344881) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46344881
Molecular FormulaC24H31N5O3S
Molecular Weight469.61 g/mol
Exact Mass469.21
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCOc1cc(CNC(=O)c2sc3ncnc(N4CCN(CC)CC4)c3c2C)ccc1OC
InChIInChI=1S/C24H31N5O3S/c1-5-28-9-11-29(12-10-28)22-20-16(3)21(33-24(20)27-15-26-22)23(30)25-14-17-7-8-18(31-4)19(13-17)32-6-2/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H,25,30)
InChIKeyULMXNDYOKAVKLM-UHFFFAOYSA-N
XLogP3.48
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46344786
4-(4-ethylpiperazin-1-yl)-5-methyl-N-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344784
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
5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 22585754
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 20970127
N-[(2-ethoxyphenyl)methyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344676
5-methyl-N-[(4-methylphenyl)methyl]-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344683
4-(azepan-1-yl)-N-[(4-chlorophenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585759
4-(azepan-1-yl)-N-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585757
N-[(3-bromophenyl)methyl]-5-methyl-4-pyrrolidin-1-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46363776
4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344878

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 46344881) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is CCOc1cc(CNC(=O)c2sc3ncnc(N4CCN(CC)CC4)c3c2C)ccc1OC.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ULMXNDYOKAVKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-5-28-9-11-29(12-10-28)22-20-16(3)21(33-24(20)27-15-26-22)23(30)25-14-17-7-8-18(31-4)19(13-17)32-6-2/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H,25,30).
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46344881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).