[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone

C23H26BrN5O2S — CID 59468421

IUPAC[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone
SMILESCCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Br)s4)n3)cc2OC)CC1
InChIInChI=1S/C23H26BrN5O2S/c1-3-10-28-11-13-29(14-12-28)22(30)17-5-4-16(15-19(17)31-2)26-23-25-9-8-18(27-23)20-6-7-21(24)32-20/h4-9,15H,3,10-14H2,1-2H3,(H,25,26,27)
InChIKeyKNIWKTIDKJVKGK-UHFFFAOYSA-N
MW516.47 g/mol
LogP4.89
Rot. Bonds7

About [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone

[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone (PubChem CID 59468421) has the molecular formula C23H26BrN5O2S and a molecular weight of 516.47 g/mol. Its IUPAC name is [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone
PubChem CID59468421
Molecular FormulaC23H26BrN5O2S
Molecular Weight516.47 g/mol
Exact Mass515.10
IUPAC Name[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone
SMILESCCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Br)s4)n3)cc2OC)CC1
InChIInChI=1S/C23H26BrN5O2S/c1-3-10-28-11-13-29(14-12-28)22(30)17-5-4-16(15-19(17)31-2)26-23-25-9-8-18(27-23)20-6-7-21(24)32-20/h4-9,15H,3,10-14H2,1-2H3,(H,25,26,27)
InChIKeyKNIWKTIDKJVKGK-UHFFFAOYSA-N
XLogP4.89
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroperoxyethyl)piperazin-1-yl]methanone
CID 59468398
[5-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-hydroxyphenyl]-morpholin-4-ylmethanone
CID 59468484
[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 59468364
4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpyrrolidin-3-yl)benzamide
CID 59468439
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302620
[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 109300640
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(3-methoxypropyl)piperazin-1-yl]methanone
CID 58716855
N-(2-aminoethyl)-4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]benzamide
CID 59468534
(2-hydroxy-5-methoxyphenyl)-(4-propylpiperazin-1-yl)methanone
CID 60712175
[4-(2-methoxyethyl)piperazin-1-yl]-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]methanone
CID 71233752
5-[[4-[2-(methoxymethyl)-3-propan-2-ylimidazol-4-yl]pyrimidin-2-yl]amino]-2-(4-methylpiperazine-1-carbonyl)benzonitrile
CID 67037565
[2-(3,4-difluoroanilino)pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302672

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone?
The IUPAC name of [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone (CID 59468421) is [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone is CCCN1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(Br)s4)n3)cc2OC)CC1.
What is the InChIKey of [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone?
The InChIKey is KNIWKTIDKJVKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN5O2S/c1-3-10-28-11-13-29(14-12-28)22(30)17-5-4-16(15-19(17)31-2)26-23-25-9-8-18(27-23)20-6-7-21(24)32-20/h4-9,15H,3,10-14H2,1-2H3,(H,25,26,27).
What are the key properties of [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone?
[4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone has a molecular weight of 516.47 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(5-bromothiophen-2-yl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-(4-propylpiperazin-1-yl)methanone is sourced from PubChem (CID 59468421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).