4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide

C21H22BrN5OS — CID 59468439

IUPAC4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3nccc(-c4ccc(Br)s4)n3)cc2)C1
InChIInChI=1S/C21H22BrN5OS/c1-26-12-10-16(13-26)27(2)20(28)14-3-5-15(6-4-14)24-21-23-11-9-17(25-21)18-7-8-19(22)29-18/h3-9,11,16H,10,12-13H2,1-2H3,(H,23,24,25)
InChIKeyGUUGFPRXHMPEHE-UHFFFAOYSA-N
MW472.41 g/mol
LogP4.49
Rot. Bonds5

About 4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide

4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide (PubChem CID 59468439) has the molecular formula C21H22BrN5OS and a molecular weight of 472.41 g/mol. Its IUPAC name is 4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide.

Molecular Properties

Compound Name4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
PubChem CID59468439
Molecular FormulaC21H22BrN5OS
Molecular Weight472.41 g/mol
Exact Mass471.07
IUPAC Name4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(Nc3nccc(-c4ccc(Br)s4)n3)cc2)C1
InChIInChI=1S/C21H22BrN5OS/c1-26-12-10-16(13-26)27(2)20(28)14-3-5-15(6-4-14)24-21-23-11-9-17(25-21)18-7-8-19(22)29-18/h3-9,11,16H,10,12-13H2,1-2H3,(H,23,24,25)
InChIKeyGUUGFPRXHMPEHE-UHFFFAOYSA-N
XLogP4.49
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 59468364
N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide
CID 59468534
N-(4-aminobutyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide
CID 59468393
4-[[5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 70244536
4-tert-butyl-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 121450358
2-(hydroxymethyl)-N-methyl-N-(1-methylpyrrolidin-3-yl)pyridine-4-carboxamide
CID 115116084
[5-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone
CID 59468484
N-[4-[methyl-[(3S)-1-methylpiperidin-3-yl]carbamoyl]phenyl]-1H-pyrazole-5-carboxamide
CID 95776471
[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone
CID 59468421
5-bromo-N-methyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 60636372
4-(3-fluoro-2-pyridinyl)-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]benzamide
CID 126434542
[3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone
CID 59468398

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
The IUPAC name of 4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide (CID 59468439) is 4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide.
What is the SMILES notation for 4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
The canonical SMILES for 4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(Nc3nccc(-c4ccc(Br)s4)n3)cc2)C1.
What is the InChIKey of 4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
The InChIKey is GUUGFPRXHMPEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5OS/c1-26-12-10-16(13-26)27(2)20(28)14-3-5-15(6-4-14)24-21-23-11-9-17(25-21)18-7-8-19(22)29-18/h3-9,11,16H,10,12-13H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide?
4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide has a molecular weight of 472.41 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide is sourced from PubChem (CID 59468439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).