1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one;6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl N-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]carbamate

C120H128Br5N31O11S2 — CID 159614518

About 1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one;6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl N-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]carbamate

1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one;6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl N-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]carbamate (PubChem CID 159614518) has the molecular formula C120H128Br5N31O11S2 and a molecular weight of 2644.20 g/mol. Its IUPAC name is 1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one;6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl N-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]carbamate.

Molecular Properties

• Compound Name: 1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one;6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl N-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]carbamate
• PubChem CID: 159614518
• Molecular Formula: C120H128Br5N31O11S2
• Molecular Weight: 2644.20 g/mol
• Exact Mass: 2637.58
• IUPAC Name: 1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one;6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl N-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]carbamate
• SMILES: CC(=O)N1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.CC(C)(O)CC(=O)N1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.CCS(=O)(=O)N1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.COC(=O)NC(=O)N1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.COCCS(=O)(=O)N1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1
• InChI: InChI=1S/C26H29BrN6O2.C24H24BrN7O3.C24H27BrN6O3S.C23H25BrN6O2S.C23H23BrN6O/c1-26(2,35)14-21(34)31-11-8-17(9-12-31)23-22(27)24(28)33-25(30-23)20(15-29-33)18-10-13-32(16-18)19-6-4-3-5-7-19;1-35-24(34)29-23(33)30-10-7-15(8-11-30)20-19(25)21(26)32-22(28-20)18(13-27-32)16-9-12-31(14-16)17-5-3-2-4-6-17;1-34-13-14-35(32,33)30-11-8-17(9-12-30)22-21(25)23(26)31-24(28-22)20(15-27-31)18-7-10-29(16-18)19-5-3-2-4-6-19;1-2-33(31,32)29-12-9-16(10-13-29)21-20(24)22(25)30-23(27-21)19(14-26-30)17-8-11-28(15-17)18-6-4-3-5-7-18;1-15(31)28-10-7-16(8-11-28)21-20(24)22(25)30-23(27-21)19(13-26-30)17-9-12-29(14-17)18-5-3-2-4-6-18/h3-7,10,13,15-17,35H,8-9,11-12,14,28H2,1-2H3;2-6,9,12-15H,7-8,10-11,26H2,1H3,(H,29,33,34);2-7,10,15-17H,8-9,11-14,26H2,1H3;3-8,11,14-16H,2,9-10,12-13,25H2,1H3;2-6,9,12-14,16H,7-8,10-11,25H2,1H3
• InChIKey: MNCRQKDEZVTCJI-UHFFFAOYSA-N
• XLogP: 20.59
• TPSA: 509.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2644.20
LogP ≤ 5	20.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one;6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl N-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]carbamate?

The IUPAC name of 1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one;6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl N-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]carbamate (CID 159614518) is 1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one;6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl N-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]carbamate.

What is the SMILES notation for 1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one;6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl N-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]carbamate?

The canonical SMILES for 1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one;6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl N-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]carbamate is CC(=O)N1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.CC(C)(O)CC(=O)N1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.CCS(=O)(=O)N1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.COC(=O)NC(=O)N1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.COCCS(=O)(=O)N1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2Br)CC1.

What is the InChIKey of 1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one;6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl N-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]carbamate?

The InChIKey is MNCRQKDEZVTCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN6O2.C24H24BrN7O3.C24H27BrN6O3S.C23H25BrN6O2S.C23H23BrN6O/c1-26(2,35)14-21(34)31-11-8-17(9-12-31)23-22(27)24(28)33-25(30-23)20(15-29-33)18-10-13-32(16-18)19-6-4-3-5-7-19;1-35-24(34)29-23(33)30-10-7-15(8-11-30)20-19(25)21(26)32-22(28-20)18(13-27-32)16-9-12-31(14-16)17-5-3-2-4-6-17;1-34-13-14-35(32,33)30-11-8-17(9-12-30)22-21(25)23(26)31-24(28-22)20(15-27-31)18-7-10-29(16-18)19-5-3-2-4-6-19;1-2-33(31,32)29-12-9-16(10-13-29)21-20(24)22(25)30-23(27-21)19(14-26-30)17-8-11-28(15-17)18-6-4-3-5-7-18;1-15(31)28-10-7-16(8-11-28)21-20(24)22(25)30-23(27-21)19(13-26-30)17-9-12-29(14-17)18-5-3-2-4-6-18/h3-7,10,13,15-17,35H,8-9,11-12,14,28H2,1-2H3;2-6,9,12-15H,7-8,10-11,26H2,1H3,(H,29,33,34);2-7,10,15-17H,8-9,11-14,26H2,1H3;3-8,11,14-16H,2,9-10,12-13,25H2,1H3;2-6,9,12-14,16H,7-8,10-11,25H2,1H3.

What are the key properties of 1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one;6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl N-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]carbamate?

1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one;6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl N-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]carbamate has a molecular weight of 2644.20 g/mol, XLogP of 20.59, 23 rotatable bonds, 7 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone;1-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-3-methylbutan-1-one;6-bromo-5-(1-ethylsulfonylpiperidin-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine;methyl N-[4-[7-amino-6-bromo-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbonyl]carbamate is sourced from PubChem (CID 159614518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).