4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C23H28N4O5S — CID 45222427

IUPAC4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(CCNc2ncnc3sc(C(=O)NCC4COCCO4)c(C)c23)cc1OC
InChIInChI=1S/C23H28N4O5S/c1-14-19-21(24-7-6-15-4-5-17(29-2)18(10-15)30-3)26-13-27-23(19)33-20(14)22(28)25-11-16-12-31-8-9-32-16/h4-5,10,13,16H,6-9,11-12H2,1-3H3,(H,25,28)(H,24,26,27)
InChIKeyZKKHZMWWYOOZDL-UHFFFAOYSA-N
MW472.57 g/mol
LogP2.82
Rot. Bonds9

About 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 45222427) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID45222427
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(CCNc2ncnc3sc(C(=O)NCC4COCCO4)c(C)c23)cc1OC
InChIInChI=1S/C23H28N4O5S/c1-14-19-21(24-7-6-15-4-5-17(29-2)18(10-15)30-3)26-13-27-23(19)33-20(14)22(28)25-11-16-12-31-8-9-32-16/h4-5,10,13,16H,6-9,11-12H2,1-3H3,(H,25,28)(H,24,26,27)
InChIKeyZKKHZMWWYOOZDL-UHFFFAOYSA-N
XLogP2.82
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-(3,4-dimethoxyphenyl)ethylamino]-N,5-dimethyl-N-(2-methylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 42248244
4-[(2-methoxyphenyl)methylamino]-5-methyl-N-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45215842
methyl 1-[4-[2-(3,4-dimethoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carbonyl]piperidine-2-carboxylate
CID 45237219
N-[(2-methoxyphenyl)methyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42452538
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 20970127
N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26345206
N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2S)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 26345201
4-[2-(3-methoxyphenyl)ethylamino]-5-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42541545
4-[(3-methoxyphenyl)methylamino]-5-methyl-N-[(3R)-oxolan-3-yl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 42398144
N-(1-hydroxypropan-2-yl)-4-[2-(2-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 45221724
N-ethyl-5-methyl-4-(oxolan-2-ylmethylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 45166790
N-[(1S,3S)-5-hydroxy-2-adamantyl]-4-[2-(4-methoxyphenyl)ethylamino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 98345928

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 45222427) is 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc(CCNc2ncnc3sc(C(=O)NCC4COCCO4)c(C)c23)cc1OC.
What is the InChIKey of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ZKKHZMWWYOOZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-14-19-21(24-7-6-15-4-5-17(29-2)18(10-15)30-3)26-13-27-23(19)33-20(14)22(28)25-11-16-12-31-8-9-32-16/h4-5,10,13,16H,6-9,11-12H2,1-3H3,(H,25,28)(H,24,26,27).
What are the key properties of 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 472.57 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(1,4-dioxan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 45222427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).