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

C50H68BrClN14O2 — CID 161380369

About 1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane;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;ethane;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one (PubChem CID 161380369) has the molecular formula C50H68BrClN14O2 and a molecular weight of 1012.55 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;ethane;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one.

Molecular Properties

• Compound Name: 1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
• PubChem CID: 161380369
• Molecular Formula: C50H68BrClN14O2
• Molecular Weight: 1012.55 g/mol
• Exact Mass: 1010.45
• IUPAC Name: 1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one
• SMILES: CC.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
• InChI: InChI=1S/C24H31N7O.C16H23BrN2O.C8H8ClN5.C2H6/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;1-2/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);1-2H3
• InChIKey: VRQHNCKOXPSQMX-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 158.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.55
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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;ethane;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;ethane;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one (CID 161380369) is 1-[(4-bromo-2-methylphenyl)methyl]-4-(2-methylpropyl)piperazin-2-one;4-chloro-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethane;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;ethane;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;ethane;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one is CC.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;ethane;1-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-4-(2-methylpropyl)piperazin-2-one?

The InChIKey is VRQHNCKOXPSQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O.C16H23BrN2O.C8H8ClN5.C2H6/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;1-2/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);1-2H3.

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;ethane;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;ethane;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 1012.55 g/mol, XLogP of 8.92, 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;ethane;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 161380369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).