1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine

C86H83Br2N23O10S4 — CID 157134647

About 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine

1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 157134647) has the molecular formula C86H83Br2N23O10S4 and a molecular weight of 1886.84 g/mol. Its IUPAC name is 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 157134647
• Molecular Formula: C86H83Br2N23O10S4
• Molecular Weight: 1886.84 g/mol
• Exact Mass: 1883.39
• IUPAC Name: 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccccc4)c3)cnn2c1N.CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4cccnc4)c3)cnn2c1N.Nc1c(Br)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nn3)cnn12.Nc1c(Br)c(C2CCS(=O)(=O)CC2)nc2c(-n3ccc(-c4ccccc4)n3)cnn12
• InChI: InChI=1S/C23H23N5O3S.C22H22N6O3S.C21H19BrN6O2S.C20H19BrN6O2S/c1-15(29)20-21(16-8-11-32(30,31)12-9-16)26-23-19(13-25-28(23)22(20)24)17-7-10-27(14-17)18-5-3-2-4-6-18;1-14(29)19-20(15-5-9-32(30,31)10-6-15)26-22-18(12-25-28(22)21(19)23)16-4-8-27(13-16)17-3-2-7-24-11-17;22-18-19(14-8-10-31(29,30)11-9-14)25-21-15(12-24-28(21)20(18)23)17-7-6-16(26-27-17)13-4-2-1-3-5-13;21-17-18(14-7-10-30(28,29)11-8-14)24-20-16(12-23-27(20)19(17)22)26-9-6-15(25-26)13-4-2-1-3-5-13/h2-7,10,13-14,16H,8-9,11-12,24H2,1H3;2-4,7-8,11-13,15H,5-6,9-10,23H2,1H3;1-7,12,14H,8-11,23H2;1-6,9,12,14H,7-8,10-11,22H2
• InChIKey: AJMDYJOSQYKXEZ-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 461.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 14
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.84
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine (CID 157134647) is 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine is CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccccc4)c3)cnn2c1N.CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4cccnc4)c3)cnn2c1N.Nc1c(Br)c(C2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4ccccc4)nn3)cnn12.Nc1c(Br)c(C2CCS(=O)(=O)CC2)nc2c(-n3ccc(-c4ccccc4)n3)cnn12.

What is the InChIKey of 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is AJMDYJOSQYKXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S.C22H22N6O3S.C21H19BrN6O2S.C20H19BrN6O2S/c1-15(29)20-21(16-8-11-32(30,31)12-9-16)26-23-19(13-25-28(23)22(20)24)17-7-10-27(14-17)18-5-3-2-4-6-18;1-14(29)19-20(15-5-9-32(30,31)10-6-15)26-22-18(12-25-28(22)21(19)23)16-4-8-27(13-16)17-3-2-7-24-11-17;22-18-19(14-8-10-31(29,30)11-9-14)25-21-15(12-24-28(21)20(18)23)17-7-6-16(26-27-17)13-4-2-1-3-5-13;21-17-18(14-7-10-30(28,29)11-8-14)24-20-16(12-23-27(20)19(17)22)26-9-6-15(25-26)13-4-2-1-3-5-13/h2-7,10,13-14,16H,8-9,11-12,24H2,1H3;2-4,7-8,11-13,15H,5-6,9-10,23H2,1H3;1-7,12,14H,8-11,23H2;1-6,9,12,14H,7-8,10-11,22H2.

What are the key properties of 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine?

1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 1886.84 g/mol, XLogP of 12.63, 14 rotatable bonds, 4 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-pyridin-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;6-bromo-5-(1,1-dioxothian-4-yl)-3-(3-phenylpyrazol-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(1,1-dioxothian-4-yl)-3-(6-phenylpyridazin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 157134647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).