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

C23H29N5O3S — CID 46344786

IUPACN-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN1CCN(c2ncnc3sc(C(=O)NCc4cc(OC)ccc4OC)c(C)c23)CC1
InChIInChI=1S/C23H29N5O3S/c1-5-27-8-10-28(11-9-27)21-19-15(2)20(32-23(19)26-14-25-21)22(29)24-13-16-12-17(30-3)6-7-18(16)31-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,24,29)
InChIKeyIKDSSTLKLGHXKH-UHFFFAOYSA-N
MW455.58 g/mol
LogP3.09
Rot. Bonds7

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

N-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46344786) has the molecular formula C23H29N5O3S and a molecular weight of 455.58 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46344786
Molecular FormulaC23H29N5O3S
Molecular Weight455.58 g/mol
Exact Mass455.20
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCN1CCN(c2ncnc3sc(C(=O)NCc4cc(OC)ccc4OC)c(C)c23)CC1
InChIInChI=1S/C23H29N5O3S/c1-5-27-8-10-28(11-9-27)21-19-15(2)20(32-23(19)26-14-25-21)22(29)24-13-16-12-17(30-3)6-7-18(16)31-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,24,29)
InChIKeyIKDSSTLKLGHXKH-UHFFFAOYSA-N
XLogP3.09
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-ethylpiperazin-1-yl)-N-[(2-methoxyphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 20956833
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46344881
4-(4-ethylpiperazin-1-yl)-5-methyl-N-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344784
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-ethoxyphenyl)methyl]-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344676
N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3301135
4-(azepan-1-yl)-N-[(2,5-dimethylphenyl)methyl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585781
4-(4-ethylpiperazin-1-yl)-5-methyl-N-(2,3,5,6-tetrafluorophenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344878
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 20970127
4-(azepan-1-yl)-N-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585757
N-(furan-2-ylmethyl)-5-methyl-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 53085411

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 46344786) is N-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is CCN1CCN(c2ncnc3sc(C(=O)NCc4cc(OC)ccc4OC)c(C)c23)CC1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is IKDSSTLKLGHXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3S/c1-5-27-8-10-28(11-9-27)21-19-15(2)20(32-23(19)26-14-25-21)22(29)24-13-16-12-17(30-3)6-7-18(16)31-4/h6-7,12,14H,5,8-11,13H2,1-4H3,(H,24,29).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
N-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 455.58 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46344786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).