1-[4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methylamino]piperidin-1-yl]ethanone;6-bromo-5-[[(4,4-difluorocyclohexyl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperazine-1-carboxylate

C114H115Br5F2N34O4S — CID 162077872

About 1-[4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methylamino]piperidin-1-yl]ethanone;6-bromo-5-[[(4,4-difluorocyclohexyl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperazine-1-carboxylate

1-[4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methylamino]piperidin-1-yl]ethanone;6-bromo-5-[[(4,4-difluorocyclohexyl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperazine-1-carboxylate (PubChem CID 162077872) has the molecular formula C114H115Br5F2N34O4S and a molecular weight of 2494.99 g/mol. Its IUPAC name is 1-[4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methylamino]piperidin-1-yl]ethanone;6-bromo-5-[[(4,4-difluorocyclohexyl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 1-[4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methylamino]piperidin-1-yl]ethanone;6-bromo-5-[[(4,4-difluorocyclohexyl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperazine-1-carboxylate
• PubChem CID: 162077872
• Molecular Formula: C114H115Br5F2N34O4S
• Molecular Weight: 2494.99 g/mol
• Exact Mass: 2488.54
• IUPAC Name: 1-[4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methylamino]piperidin-1-yl]ethanone;6-bromo-5-[[(4,4-difluorocyclohexyl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperazine-1-carboxylate
• SMILES: CC(=O)N1CCC(NCc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CC1(C)CC(NCc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CCO1.CCOC(=O)N1CCN(Cc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.Nc1c(Br)c(CN2CCN(c3nccs3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(CNC2CCC(F)(F)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C23H21BrN8S.C23H24BrN7O2.C23H24BrN7O.C23H25BrN6O.C22H21BrF2N6/c24-20-19(14-30-6-8-31(9-7-30)23-26-5-10-33-23)29-22-17(13-28-32(22)21(20)25)16-11-15-3-1-2-4-18(15)27-12-16;1-2-33-23(32)30-9-7-29(8-10-30)14-19-20(24)21(25)31-22(28-19)17(13-27-31)16-11-15-5-3-4-6-18(15)26-12-16;1-14(32)30-8-6-17(7-9-30)26-13-20-21(24)22(25)31-23(29-20)18(12-28-31)16-10-15-4-2-3-5-19(15)27-11-16;1-23(2)10-16(7-8-31-23)26-13-19-20(24)21(25)30-22(29-19)17(12-28-30)15-9-14-5-3-4-6-18(14)27-11-15;23-19-18(12-27-15-5-7-22(24,25)8-6-15)30-21-16(11-29-31(21)20(19)26)14-9-13-3-1-2-4-17(13)28-10-14/h1-5,10-13H,6-9,14,25H2;3-6,11-13H,2,7-10,14,25H2,1H3;2-5,10-12,17,26H,6-9,13,25H2,1H3;3-6,9,11-12,16,26H,7-8,10,13,25H2,1-2H3;1-4,9-11,15,27H,5-8,12,26H2
• InChIKey: ZBYFHJGCPHTSIQ-UHFFFAOYSA-N
• XLogP: 20.31
• TPSA: 463.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 37
• Rotatable Bonds: 20
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2494.99
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methylamino]piperidin-1-yl]ethanone;6-bromo-5-[[(4,4-difluorocyclohexyl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperazine-1-carboxylate?

The IUPAC name of 1-[4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methylamino]piperidin-1-yl]ethanone;6-bromo-5-[[(4,4-difluorocyclohexyl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperazine-1-carboxylate (CID 162077872) is 1-[4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methylamino]piperidin-1-yl]ethanone;6-bromo-5-[[(4,4-difluorocyclohexyl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperazine-1-carboxylate.

What is the SMILES notation for 1-[4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methylamino]piperidin-1-yl]ethanone;6-bromo-5-[[(4,4-difluorocyclohexyl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperazine-1-carboxylate?

The canonical SMILES for 1-[4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methylamino]piperidin-1-yl]ethanone;6-bromo-5-[[(4,4-difluorocyclohexyl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperazine-1-carboxylate is CC(=O)N1CCC(NCc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.CC1(C)CC(NCc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CCO1.CCOC(=O)N1CCN(Cc2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.Nc1c(Br)c(CN2CCN(c3nccs3)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(CNC2CCC(F)(F)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 1-[4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methylamino]piperidin-1-yl]ethanone;6-bromo-5-[[(4,4-difluorocyclohexyl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperazine-1-carboxylate?

The InChIKey is ZBYFHJGCPHTSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN8S.C23H24BrN7O2.C23H24BrN7O.C23H25BrN6O.C22H21BrF2N6/c24-20-19(14-30-6-8-31(9-7-30)23-26-5-10-33-23)29-22-17(13-28-32(22)21(20)25)16-11-15-3-1-2-4-18(15)27-12-16;1-2-33-23(32)30-9-7-29(8-10-30)14-19-20(24)21(25)31-22(28-19)17(13-27-31)16-11-15-5-3-4-6-18(15)26-12-16;1-14(32)30-8-6-17(7-9-30)26-13-20-21(24)22(25)31-23(29-20)18(12-28-31)16-10-15-4-2-3-5-19(15)27-11-16;1-23(2)10-16(7-8-31-23)26-13-19-20(24)21(25)30-22(29-19)17(12-28-30)15-9-14-5-3-4-6-18(14)27-11-15;23-19-18(12-27-15-5-7-22(24,25)8-6-15)30-21-16(11-29-31(21)20(19)26)14-9-13-3-1-2-4-17(13)28-10-14/h1-5,10-13H,6-9,14,25H2;3-6,11-13H,2,7-10,14,25H2,1H3;2-5,10-12,17,26H,6-9,13,25H2,1H3;3-6,9,11-12,16,26H,7-8,10,13,25H2,1-2H3;1-4,9-11,15,27H,5-8,12,26H2.

What are the key properties of 1-[4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methylamino]piperidin-1-yl]ethanone;6-bromo-5-[[(4,4-difluorocyclohexyl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperazine-1-carboxylate?

1-[4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methylamino]piperidin-1-yl]ethanone;6-bromo-5-[[(4,4-difluorocyclohexyl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperazine-1-carboxylate has a molecular weight of 2494.99 g/mol, XLogP of 20.31, 20 rotatable bonds, 8 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methylamino]piperidin-1-yl]ethanone;6-bromo-5-[[(4,4-difluorocyclohexyl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[[(2,2-dimethyloxan-4-yl)amino]methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-[(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 162077872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).