5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine

C24H30BrN7O — CID 166171891

IUPAC5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C3CCCC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)cn1
InChIInChI=1S/C24H30BrN7O/c1-30-16-17(13-28-30)20-11-21(29-24-26-14-18(25)15-27-24)23(33-2)12-22(20)32-9-7-31(8-10-32)19-5-3-4-6-19/h11-16,19H,3-10H2,1-2H3,(H,26,27,29)
InChIKeyARXXYMYGLVSDJV-UHFFFAOYSA-N
MW512.46 g/mol
LogP4.46
Rot. Bonds6

About 5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine

5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine (PubChem CID 166171891) has the molecular formula C24H30BrN7O and a molecular weight of 512.46 g/mol. Its IUPAC name is 5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine
PubChem CID166171891
Molecular FormulaC24H30BrN7O
Molecular Weight512.46 g/mol
Exact Mass511.17
IUPAC Name5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine
SMILESCOc1cc(N2CCN(C3CCCC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)cn1
InChIInChI=1S/C24H30BrN7O/c1-30-16-17(13-28-30)20-11-21(29-24-26-14-18(25)15-27-24)23(33-2)12-22(20)32-9-7-31(8-10-32)19-5-3-4-6-19/h11-16,19H,3-10H2,1-2H3,(H,26,27,29)
InChIKeyARXXYMYGLVSDJV-UHFFFAOYSA-N
XLogP4.46
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-bromo-4-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 155591513
N-[6-[[5-bromo-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)anilino]pyrimidin-4-yl]amino]-1,3-benzodioxol-5-yl]methanesulfonamide
CID 171491333
5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]-N-(2-dimethylphosphoryl-3,4-dimethylphenyl)pyrimidin-4-amine
CID 164849000
N-[5-bromo-2-[[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-5-dimethylphosphorylquinoxalin-6-amine
CID 164848993
[6-[[2-[4-[4-[1-(azetidin-3-yl)piperidin-4-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)anilino]-5-bromopyrimidin-4-yl]amino]-2,3-dimethylphenyl] 2,2,2-trifluoroacetate
CID 175784151
2-methoxy-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
CID 168838663
5-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
CID 175472470
5-chloro-4-N-(2-cyclopropyl-5-dimethylphosphanylquinolin-6-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
CID 172765974
5-bromo-2-N-[2-methoxy-5-(1-methylpyrazol-4-yl)-4-morpholin-4-ylphenyl]-4-N-(2-nitrophenyl)pyrimidine-2,4-diamine
CID 168838602
2-N-[4-[4-[7-(azetidin-3-yl)-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]-5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)pyrimidine-2,4-diamine
CID 165124686
5-bromo-4-N-(5-dimethylphosphorylquinoxalin-6-yl)-2-N-[2-methoxy-4-[4-(2-methylmorpholin-4-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine
CID 167428750
5-bromo-2-chloro-N-(4-cyclopropyl-2-dimethylphosphoryl-3-methylphenyl)pyrimidin-4-amine;5-bromo-4-N-(4-cyclopropyl-2-dimethylphosphoryl-3-methylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)phenyl]pyrimidine-2,4-diamine;2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(1-methylpyrazol-4-yl)aniline
CID 167600944

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine (CID 166171891) is 5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine is COc1cc(N2CCN(C3CCCC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)cn1.
What is the InChIKey of 5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine?
The InChIKey is ARXXYMYGLVSDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN7O/c1-30-16-17(13-28-30)20-11-21(29-24-26-14-18(25)15-27-24)23(33-2)12-22(20)32-9-7-31(8-10-32)19-5-3-4-6-19/h11-16,19H,3-10H2,1-2H3,(H,26,27,29).
What are the key properties of 5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine?
5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine has a molecular weight of 512.46 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-(1-methylpyrazol-4-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 166171891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).