1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one

C48H62BrClN14O2 — CID 159323900

IUPAC1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC(C)C)CC1=O.Cc1cc(Br)ccc1CN1CCN(CC(C)C)CC1=O.Cn1cc(Nc2nccc(Cl)n2)cn1
InChIInChI=1S/C24H31N7O.C16H23BrN2O.C8H8ClN5/c1-17(2)13-30-9-10-31(23(32)16-30)14-20-6-5-19(11-18(20)3)22-7-8-25-24(28-22)27-21-12-26-29(4)15-21;1-12(2)9-18-6-7-19(16(20)11-18)10-14-4-5-15(17)8-13(14)3;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8/h5-8,11-12,15,17H,9-10,13-14,16H2,1-4H3,(H,25,27,28);4-5,8,12H,6-7,9-11H2,1-3H3;2-5H,1H3,(H,10,12,13)
InChIKeyLECORVKWVPOCCU-UHFFFAOYSA-N
MW982.48 g/mol
LogP7.89
Rot. Bonds13

About 1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one

1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one (PubChem CID 159323900) has the molecular formula C48H62BrClN14O2 and a molecular weight of 982.48 g/mol. Its IUPAC name is 1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
PubChem CID159323900
Molecular FormulaC48H62BrClN14O2
Molecular Weight982.48 g/mol
Exact Mass980.41
IUPAC Name1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
SMILESCc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC(C)C)CC1=O.Cc1cc(Br)ccc1CN1CCN(CC(C)C)CC1=O.Cn1cc(Nc2nccc(Cl)n2)cn1
InChIInChI=1S/C24H31N7O.C16H23BrN2O.C8H8ClN5/c1-17(2)13-30-9-10-31(23(32)16-30)14-20-6-5-19(11-18(20)3)22-7-8-25-24(28-22)27-21-12-26-29(4)15-21;1-12(2)9-18-6-7-19(16(20)11-18)10-14-4-5-15(17)8-13(14)3;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8/h5-8,11-12,15,17H,9-10,13-14,16H2,1-4H3,(H,25,27,28);4-5,8,12H,6-7,9-11H2,1-3H3;2-5H,1H3,(H,10,12,13)
InChIKeyLECORVKWVPOCCU-UHFFFAOYSA-N
XLogP7.89
TPSA158.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500982.48
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Related Compounds

4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one;4-(trifluoromethyl)piperidine
CID 160237065
4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(trifluoromethyl)piperidine-1-carboxamide;4-(trifluoromethyl)piperidine
CID 167614964
N-(6-bromoisoquinolin-3-yl)-2-piperidin-1-ylacetamide;N-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-2-piperidin-1-ylacetamide;tributyl-(2-methylpyrazol-3-yl)stannane
CID 159179898
1-(6-Bromoisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;1-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-3-piperidin-1-ylpropan-2-one;tributyl-(2-methylpyrazol-3-yl)stannane
CID 159451846
5-[(4-bromo-2-methylphenyl)methyl]-1-tert-butyl-6,7-dihydropyrazolo[4,5-c]pyridin-4-one;1-tert-butyl-5-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-6,7-dihydropyrazolo[4,5-c]pyridin-4-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159646822
2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane;methane;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone
CID 160017962
tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 160091087
tert-butyl N-[[2-methyl-4-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4-chloro-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrimidin-2-amine;methane
CID 160426466
2-[2-[2-[5-Chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]methyl]pyrimidin-4-yl]ethyl]phenyl]propanamide;2-[2-[2-(2,5-dichloropyrimidin-4-yl)ethyl]phenyl]propanamide;methane;1-(1-methylpiperidin-4-yl)pyrazol-4-amine
CID 160637545
2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone
CID 160858387
2-(2-bromo-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1-(3-propan-2-yloxyazetidin-1-yl)ethanone;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane;2-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1-(3-propan-2-yloxyazetidin-1-yl)ethanone
CID 160858507
4-[4-(aminomethyl)-3-methylphenyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;4-tert-butylpiperidine;1-(4-tert-butylpiperidin-1-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 160991777

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?
The IUPAC name of 1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one (CID 159323900) is 1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one is Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC(C)C)CC1=O.Cc1cc(Br)ccc1CN1CCN(CC(C)C)CC1=O.Cn1cc(Nc2nccc(Cl)n2)cn1.
What is the InChIKey of 1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?
The InChIKey is LECORVKWVPOCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O.C16H23BrN2O.C8H8ClN5/c1-17(2)13-30-9-10-31(23(32)16-30)14-20-6-5-19(11-18(20)3)22-7-8-25-24(28-22)27-21-12-26-29(4)15-21;1-12(2)9-18-6-7-19(16(20)11-18)10-14-4-5-15(17)8-13(14)3;1-14-5-6(4-11-14)12-8-10-3-2-7(9)13-8/h5-8,11-12,15,17H,9-10,13-14,16H2,1-4H3,(H,25,27,28);4-5,8,12H,6-7,9-11H2,1-3H3;2-5H,1H3,(H,10,12,13).
What are the key properties of 1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?
1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one has a molecular weight of 982.48 g/mol, XLogP of 7.89, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 159323900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).