2-[(3R)-3-(3-bromo-2H-pyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone;1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone;2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone

C92H88BrF2N27O4S — CID 159792869

About 2-[(3R)-3-(3-bromo-2H-pyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone;1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone;2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone

2-[(3R)-3-(3-bromo-2H-pyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone;1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone;2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone (PubChem CID 159792869) has the molecular formula C92H88BrF2N27O4S and a molecular weight of 1785.87 g/mol. Its IUPAC name is 2-[(3R)-3-(3-bromo-2H-pyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone;1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone;2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(3R)-3-(3-bromo-2H-pyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone;1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone;2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
• PubChem CID: 159792869
• Molecular Formula: C92H88BrF2N27O4S
• Molecular Weight: 1785.87 g/mol
• Exact Mass: 1783.64
• IUPAC Name: 2-[(3R)-3-(3-bromo-2H-pyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone;1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone;2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
• SMILES: COc1ccc(-c2n[nH]c3cc4cnc([C@@H]5CCN(CC(=O)N6CCN(c7ccc(-c8ncc(F)cn8)cc7)CC6)C5)nc4cc23)cc1.O=C(CN1CC[C@@H](c2ncc3cc4[nH]nc(-c5ccncc5)c4cc3n2)C1)N1CCN(c2nccs2)CC1.O=C(CN1CC[C@@H](c2ncc3cc4n[nH]c(Br)c4cc3n2)C1)N1CCN(c2ccc(-c3ncc(F)cn3)cc2)CC1
• InChI: InChI=1S/C36H34FN9O2.C29H27BrFN9O.C27H27N9OS/c1-48-29-8-4-23(5-9-29)34-30-17-31-26(16-32(30)42-43-34)18-38-36(41-31)25-10-11-44(21-25)22-33(47)46-14-12-45(13-15-46)28-6-2-24(3-7-28)35-39-19-27(37)20-40-35;30-27-23-12-24-20(11-25(23)36-37-27)13-32-29(35-24)19-5-6-38(16-19)17-26(41)40-9-7-39(8-10-40)22-3-1-18(2-4-22)28-33-14-21(31)15-34-28;37-24(35-8-10-36(11-9-35)27-29-6-12-38-27)17-34-7-3-19(16-34)26-30-15-20-13-23-21(14-22(20)31-26)25(33-32-23)18-1-4-28-5-2-18/h2-9,16-20,25H,10-15,21-22H2,1H3,(H,42,43);1-4,11-15,19H,5-10,16-17H2,(H,36,37);1-2,4-6,12-15,19H,3,7-11,16-17H2,(H,32,33)/t25-;2*19-/m111/s1
• InChIKey: NIUGIZPMAOVRBI-OPWUCFQOSA-N
• XLogP: 12.08
• TPSA: 330.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1785.87
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(3-bromo-2H-pyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone;1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone;2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(3R)-3-(3-bromo-2H-pyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone;1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone;2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone (CID 159792869) is 2-[(3R)-3-(3-bromo-2H-pyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone;1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone;2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(3R)-3-(3-bromo-2H-pyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone;1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone;2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(3R)-3-(3-bromo-2H-pyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone;1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone;2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone is COc1ccc(-c2n[nH]c3cc4cnc([C@@H]5CCN(CC(=O)N6CCN(c7ccc(-c8ncc(F)cn8)cc7)CC6)C5)nc4cc23)cc1.O=C(CN1CC[C@@H](c2ncc3cc4[nH]nc(-c5ccncc5)c4cc3n2)C1)N1CCN(c2nccs2)CC1.O=C(CN1CC[C@@H](c2ncc3cc4n[nH]c(Br)c4cc3n2)C1)N1CCN(c2ccc(-c3ncc(F)cn3)cc2)CC1.

What is the InChIKey of 2-[(3R)-3-(3-bromo-2H-pyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone;1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone;2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?

The InChIKey is NIUGIZPMAOVRBI-OPWUCFQOSA-N. The full InChI is InChI=1S/C36H34FN9O2.C29H27BrFN9O.C27H27N9OS/c1-48-29-8-4-23(5-9-29)34-30-17-31-26(16-32(30)42-43-34)18-38-36(41-31)25-10-11-44(21-25)22-33(47)46-14-12-45(13-15-46)28-6-2-24(3-7-28)35-39-19-27(37)20-40-35;30-27-23-12-24-20(11-25(23)36-37-27)13-32-29(35-24)19-5-6-38(16-19)17-26(41)40-9-7-39(8-10-40)22-3-1-18(2-4-22)28-33-14-21(31)15-34-28;37-24(35-8-10-36(11-9-35)27-29-6-12-38-27)17-34-7-3-19(16-34)26-30-15-20-13-23-21(14-22(20)31-26)25(33-32-23)18-1-4-28-5-2-18/h2-9,16-20,25H,10-15,21-22H2,1H3,(H,42,43);1-4,11-15,19H,5-10,16-17H2,(H,36,37);1-2,4-6,12-15,19H,3,7-11,16-17H2,(H,32,33)/t25-;2*19-/m111/s1.

What are the key properties of 2-[(3R)-3-(3-bromo-2H-pyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone;1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone;2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone?

2-[(3R)-3-(3-bromo-2H-pyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone;1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone;2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone has a molecular weight of 1785.87 g/mol, XLogP of 12.08, 17 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-(3-bromo-2H-pyrazolo[3,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]ethanone;1-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-[(3R)-3-[3-(4-methoxyphenyl)-1H-pyrazolo[5,4-g]quinazolin-6-yl]pyrrolidin-1-yl]ethanone;2-[(3R)-3-(3-pyridin-4-yl-1H-pyrazolo[5,4-g]quinazolin-6-yl)pyrrolidin-1-yl]-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 159792869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).