[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone

C21H22BrN5OS — CID 59468364

IUPAC[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Br)s4)n3)cc2)C1
InChIInChI=1S/C21H22BrN5OS/c1-26(2)16-10-12-27(13-16)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)/t16-/m1/s1
InChIKeyXAMMPADPAQGOTC-MRXNPFEDSA-N
MW472.41 g/mol
LogP4.49
Rot. Bonds5

About [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone

[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 59468364) 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]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID59468364
Molecular FormulaC21H22BrN5OS
Molecular Weight472.41 g/mol
Exact Mass471.07
IUPAC Name[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@@H]1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Br)s4)n3)cc2)C1
InChIInChI=1S/C21H22BrN5OS/c1-26(2)16-10-12-27(13-16)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)/t16-/m1/s1
InChIKeyXAMMPADPAQGOTC-MRXNPFEDSA-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]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 59468439
[4-[[4-(3-cyclobutyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 67037927
[3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-(2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 68681016
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone
CID 67037434
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[4-[[4-[3-ethyl-2-(trifluoromethyl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]methanone
CID 67037513
[3-(dimethylamino)pyrrolidin-1-yl]-[4-(pyridin-2-ylamino)phenyl]methanone
CID 24794840
[(3S)-3-[cyclobutyl(methyl)amino]pyrrolidin-1-yl]-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 154486131
[5-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone
CID 59468484
N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide
CID 59468534
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
(4-aminopiperidin-1-yl)-[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]methanone;ethane
CID 142946360
(3-hydroxypyrrolidin-1-yl)-[4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]methanone
CID 67037233

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 59468364) is [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)[C@@H]1CCN(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]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is XAMMPADPAQGOTC-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22BrN5OS/c1-26(2)16-10-12-27(13-16)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)/t16-/m1/s1.
What are the key properties of [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone?
[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone 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]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59468364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).