N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide

C21H12BrCl2F3N4O2S — CID 89252891

IUPACN-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1c(Cl)c(NC(=O)c2csc3c(Nc4ccc(F)c(F)c4F)ncnc23)c(Cl)c(C)c1Br
InChIInChI=1S/C21H12BrCl2F3N4O2S/c1-7-11(22)18(33-2)13(24)17(12(7)23)31-21(32)8-5-34-19-16(8)28-6-29-20(19)30-10-4-3-9(25)14(26)15(10)27/h3-6H,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyLYYSXEYJEVYSQN-UHFFFAOYSA-N
MW592.22 g/mol
LogP7.49
Rot. Bonds5

About N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide

N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 89252891) has the molecular formula C21H12BrCl2F3N4O2S and a molecular weight of 592.22 g/mol. Its IUPAC name is N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID89252891
Molecular FormulaC21H12BrCl2F3N4O2S
Molecular Weight592.22 g/mol
Exact Mass589.92
IUPAC NameN-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCOc1c(Cl)c(NC(=O)c2csc3c(Nc4ccc(F)c(F)c4F)ncnc23)c(Cl)c(C)c1Br
InChIInChI=1S/C21H12BrCl2F3N4O2S/c1-7-11(22)18(33-2)13(24)17(12(7)23)31-21(32)8-5-34-19-16(8)28-6-29-20(19)30-10-4-3-9(25)14(26)15(10)27/h3-6H,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyLYYSXEYJEVYSQN-UHFFFAOYSA-N
XLogP7.49
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.22
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[(5-methyl-2-pyridinyl)amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252804
N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]anilino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252809
N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(4-ethylpiperazin-1-yl)butylamino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252778
N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[4-(dimethylamino)anilino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252842
4-[4-(4-ethylpiperazin-1-yl)-2-propan-2-yloxyanilino]-N-(2,4,6-trichloro-3,5-dimethoxyphenyl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 87357687
ethyl N-[[7-[(2,6-dichloro-3-methoxy-5-methylphenyl)carbamoyl]thieno[3,2-d]pyrimidin-4-yl]carbamothioyl]carbamate
CID 89252826
N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[4-[(3-hydroxypropylamino)methyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89239400
N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252880
N-(2,6-dichloro-3,5-dimethoxyphenyl)-4-[[5-[3-(diethylamino)propoxymethyl]-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 87358285
7-[[2-chloro-6-fluoro-3-[4-(4-methoxyphenyl)butyl-sulfinoamino]phenyl]carbamoyl]-4-methylthieno[3,2-d]pyrimidine
CID 67970044
3-fluoro-4-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]benzoic acid
CID 102685977
N-(2,6-dichloro-3-methoxy-5-methylphenyl)-4-[[5-(2-piperidin-1-ylethoxymethyl)-2-pyridinyl]amino]thieno[3,2-d]pyrimidine-7-carboxamide
CID 89252881

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide (CID 89252891) is N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide is COc1c(Cl)c(NC(=O)c2csc3c(Nc4ccc(F)c(F)c4F)ncnc23)c(Cl)c(C)c1Br.
What is the InChIKey of N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is LYYSXEYJEVYSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrCl2F3N4O2S/c1-7-11(22)18(33-2)13(24)17(12(7)23)31-21(32)8-5-34-19-16(8)28-6-29-20(19)30-10-4-3-9(25)14(26)15(10)27/h3-6H,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide?
N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 592.22 g/mol, XLogP of 7.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,6-dichloro-3-methoxy-5-methylphenyl)-4-(2,3,4-trifluoroanilino)thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 89252891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).