2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide

C24H25ClN6O3S — CID 54471370

IUPAC2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide
SMILESCOc1ccc(CCNC(=O)C(Cc2cccs2)Nc2cc(Cl)nc(-n3ccnc3)n2)cc1OC
InChIInChI=1S/C24H25ClN6O3S/c1-33-19-6-5-16(12-20(19)34-2)7-8-27-23(32)18(13-17-4-3-11-35-17)28-22-14-21(25)29-24(30-22)31-10-9-26-15-31/h3-6,9-12,14-15,18H,7-8,13H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyXIPIUVNKHWVEJG-UHFFFAOYSA-N
MW513.02 g/mol
LogP3.78
Rot. Bonds11

About 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide

2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide (PubChem CID 54471370) has the molecular formula C24H25ClN6O3S and a molecular weight of 513.02 g/mol. Its IUPAC name is 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide
PubChem CID54471370
Molecular FormulaC24H25ClN6O3S
Molecular Weight513.02 g/mol
Exact Mass512.14
IUPAC Name2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide
SMILESCOc1ccc(CCNC(=O)C(Cc2cccs2)Nc2cc(Cl)nc(-n3ccnc3)n2)cc1OC
InChIInChI=1S/C24H25ClN6O3S/c1-33-19-6-5-16(12-20(19)34-2)7-8-27-23(32)18(13-17-4-3-11-35-17)28-22-14-21(25)29-24(30-22)31-10-9-26-15-31/h3-6,9-12,14-15,18H,7-8,13H2,1-2H3,(H,27,32)(H,28,29,30)
InChIKeyXIPIUVNKHWVEJG-UHFFFAOYSA-N
XLogP3.78
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.02
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]pentanediamide
CID 22488498
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 785974
4-(3-chloro-4-methoxyphenyl)-2-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]butanamide
CID 69347813
2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-4,4-dimethyl-N-(3-methylsulfanylpropyl)pentanamide
CID 22487591
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 54278226
5-[[amino(nitramido)methylidene]amino]-2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[(4-methoxyphenyl)methyl]pentanamide
CID 22487921
N-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiophene-2-carboxamide
CID 123864348
3-(4-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 110298822
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 110298791
4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-3-[2-[3-(3,4-dimethoxyphenyl)propylamino]-2-oxoethyl]-N-propylpiperazine-1-carboxamide
CID 54230411
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(thiophene-2-carbonyl)benzamide
CID 9404427
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide?
The IUPAC name of 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide (CID 54471370) is 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide?
The canonical SMILES for 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide is COc1ccc(CCNC(=O)C(Cc2cccs2)Nc2cc(Cl)nc(-n3ccnc3)n2)cc1OC.
What is the InChIKey of 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide?
The InChIKey is XIPIUVNKHWVEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O3S/c1-33-19-6-5-16(12-20(19)34-2)7-8-27-23(32)18(13-17-4-3-11-35-17)28-22-14-21(25)29-24(30-22)31-10-9-26-15-31/h3-6,9-12,14-15,18H,7-8,13H2,1-2H3,(H,27,32)(H,28,29,30).
What are the key properties of 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide?
2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide has a molecular weight of 513.02 g/mol, XLogP of 3.78, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 54471370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).