2-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]acetic acid;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid);2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetonitrile

C106H108Br5N27O8 — CID 159820936

About 2-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]acetic acid;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid);2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetonitrile

2-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]acetic acid;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid);2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetonitrile (PubChem CID 159820936) has the molecular formula C106H108Br5N27O8 and a molecular weight of 2287.73 g/mol. Its IUPAC name is 2-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]acetic acid;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid);2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]acetic acid;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid);2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetonitrile
• PubChem CID: 159820936
• Molecular Formula: C106H108Br5N27O8
• Molecular Weight: 2287.73 g/mol
• Exact Mass: 2281.48
• IUPAC Name: 2-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]acetic acid;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid);2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetonitrile
• SMILES: Cn1ccc(-c2cnn3c(N)c(Br)c(C4CCC(CC(=O)O)CC4)nc23)c1.Cn1ccc(-c2cnn3c(N)c(Br)c([C@H]4CC[C@@H](CC(=O)O)NC4)nc23)c1.N#CCC1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.Nc1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C23H21BrN6.2C23H22BrN5O2.C19H22BrN5O2.C18H21BrN6O2/c24-20-21(15-7-5-14(6-8-15)9-10-25)29-23-18(13-28-30(23)22(20)26)17-11-16-3-1-2-4-19(16)27-12-17;2*24-20-21(14-7-5-13(6-8-14)9-19(30)31)28-23-17(12-27-29(23)22(20)25)16-10-15-3-1-2-4-18(15)26-11-16;1-24-7-6-13(10-24)14-9-22-25-18(21)16(20)17(23-19(14)25)12-4-2-11(3-5-12)8-15(26)27;1-24-5-4-11(9-24)13-8-22-25-17(20)15(19)16(23-18(13)25)10-2-3-12(21-7-10)6-14(26)27/h1-4,11-15H,5-9,26H2;2*1-4,10-14H,5-9,25H2,(H,30,31);6-7,9-12H,2-5,8,21H2,1H3,(H,26,27);4-5,8-10,12,21H,2-3,6-7,20H2,1H3,(H,26,27)/t;;;;10-,12-/m....0/s1
• InChIKey: NMFNQKSYQUERTH-LZCWQRGHSA-N
• XLogP: 21.77
• TPSA: 514.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 31
• Rotatable Bonds: 19
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2287.73
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]acetic acid;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid);2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetonitrile?

The IUPAC name of 2-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]acetic acid;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid);2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetonitrile (CID 159820936) is 2-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]acetic acid;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid);2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetonitrile.

What is the SMILES notation for 2-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]acetic acid;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid);2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetonitrile?

The canonical SMILES for 2-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]acetic acid;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid);2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetonitrile is Cn1ccc(-c2cnn3c(N)c(Br)c(C4CCC(CC(=O)O)CC4)nc23)c1.Cn1ccc(-c2cnn3c(N)c(Br)c([C@H]4CC[C@@H](CC(=O)O)NC4)nc23)c1.N#CCC1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N)c2Br)CC1.Nc1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 2-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]acetic acid;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid);2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetonitrile?

The InChIKey is NMFNQKSYQUERTH-LZCWQRGHSA-N. The full InChI is InChI=1S/C23H21BrN6.2C23H22BrN5O2.C19H22BrN5O2.C18H21BrN6O2/c24-20-21(15-7-5-14(6-8-15)9-10-25)29-23-18(13-28-30(23)22(20)26)17-11-16-3-1-2-4-19(16)27-12-17;2*24-20-21(14-7-5-13(6-8-14)9-19(30)31)28-23-17(12-27-29(23)22(20)25)16-10-15-3-1-2-4-18(15)26-11-16;1-24-7-6-13(10-24)14-9-22-25-18(21)16(20)17(23-19(14)25)12-4-2-11(3-5-12)8-15(26)27;1-24-5-4-11(9-24)13-8-22-25-17(20)15(19)16(23-18(13)25)10-2-3-12(21-7-10)6-14(26)27/h1-4,11-15H,5-9,26H2;2*1-4,10-14H,5-9,25H2,(H,30,31);6-7,9-12H,2-5,8,21H2,1H3,(H,26,27);4-5,8-10,12,21H,2-3,6-7,20H2,1H3,(H,26,27)/t;;;;10-,12-/m....0/s1.

What are the key properties of 2-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]acetic acid;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid);2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetonitrile?

2-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]acetic acid;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid);2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetonitrile has a molecular weight of 2287.73 g/mol, XLogP of 21.77, 19 rotatable bonds, 10 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;2-[(2S,5S)-5-[7-amino-6-bromo-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]acetic acid;bis(2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid);2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetonitrile is sourced from PubChem (CID 159820936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).