N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C28H31N5O3S — CID 20970127

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2sc3ncnc(N4CCN(c5ccccc5)CC4)c3c2C)cc1OC
InChIInChI=1S/C28H31N5O3S/c1-19-24-26(33-15-13-32(14-16-33)21-7-5-4-6-8-21)30-18-31-28(24)37-25(19)27(34)29-12-11-20-9-10-22(35-2)23(17-20)36-3/h4-10,17-18H,11-16H2,1-3H3,(H,29,34)
InChIKeyASPBUJXENSLDFF-UHFFFAOYSA-N
MW517.66 g/mol
LogP4.32
Rot. Bonds8

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 20970127) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID20970127
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2sc3ncnc(N4CCN(c5ccccc5)CC4)c3c2C)cc1OC
InChIInChI=1S/C28H31N5O3S/c1-19-24-26(33-15-13-32(14-16-33)21-7-5-4-6-8-21)30-18-31-28(24)37-25(19)27(34)29-12-11-20-9-10-22(35-2)23(17-20)36-3/h4-10,17-18H,11-16H2,1-3H3,(H,29,34)
InChIKeyASPBUJXENSLDFF-UHFFFAOYSA-N
XLogP4.32
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-methyl-4-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344725
N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 3301135
N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46344881
5-methyl-4-(4-methylpiperazin-1-yl)-N-[3-(4-phenylpiperazin-1-yl)propyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344718
N-(2-methoxy-5-nitrophenyl)-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4155913
5-methyl-4-pyrrolidin-1-yl-N-[(3,4,5-trimethoxyphenyl)methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 22585754
5-methyl-N-(3-phenylpropyl)-4-(4-propylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 46344866
N-(3-methoxypropyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4604042
4-(azepan-1-yl)-N-benzyl-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 22585757
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-oxo-2-(4-phenylpiperazin-1-yl)-1H-pyrimidine-5-carboxamide
CID 42843995
N-[(2,5-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 46344786
2-tert-butyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
CID 24628421

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 20970127) is N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc(CCNC(=O)c2sc3ncnc(N4CCN(c5ccccc5)CC4)c3c2C)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ASPBUJXENSLDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-19-24-26(33-15-13-32(14-16-33)21-7-5-4-6-8-21)30-18-31-28(24)37-25(19)27(34)29-12-11-20-9-10-22(35-2)23(17-20)36-3/h4-10,17-18H,11-16H2,1-3H3,(H,29,34).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 517.66 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-4-(4-phenylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 20970127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).