1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-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;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C112H111N27O16S7 — CID 162136352

About 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-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;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-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;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 162136352) has the molecular formula C112H111N27O16S7 and a molecular weight of 2315.76 g/mol. Its IUPAC name is 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-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;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-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;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 162136352
• Molecular Formula: C112H111N27O16S7
• Molecular Weight: 2315.76 g/mol
• Exact Mass: 2313.67
• IUPAC Name: 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-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;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4cccnc4)c3)cnn2c1N.CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccsc4)c3)cnn2c1N.CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(C)cc4c3)cnn2c1N.CC(=O)c1cscc1-n1ccc(-c2cnn3c(N)c(C(C)=O)c(C4CCS(=O)(=O)CC4)nc23)c1
• InChI: InChI=1S/C23H22N6O3S.C23H23N5O4S2.C23H23N5O3S.C22H22N6O3S.C21H21N5O3S2/c1-14(30)19-20(15-7-9-33(31,32)10-8-15)28-23-18(13-27-29(23)21(19)24)17-11-25-22(26-12-17)16-5-3-2-4-6-16;1-13(29)18-11-33-12-19(18)27-6-3-16(10-27)17-9-25-28-22(24)20(14(2)30)21(26-23(17)28)15-4-7-34(31,32)8-5-15;1-13-3-4-19-16(9-13)10-17(11-25-19)18-12-26-28-22(24)20(14(2)29)21(27-23(18)28)15-5-7-32(30,31)8-6-15;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;1-13(27)18-19(14-4-8-31(28,29)9-5-14)24-21-17(10-23-26(21)20(18)22)15-2-6-25(11-15)16-3-7-30-12-16/h2-6,11-13,15H,7-10,24H2,1H3;3,6,9-12,15H,4-5,7-8,24H2,1-2H3;3-4,9-12,15H,5-8,24H2,1-2H3;2-4,7-8,11-13,15H,5-6,9-10,23H2,1H3;2-3,6-7,10-12,14H,4-5,8-9,22H2,1H3
• InChIKey: ZJINMZXHUSDALZ-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 620.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 20
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2315.76
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-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;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-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;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 162136352) is 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-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;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-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;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-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;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4cccnc4)c3)cnn2c1N.CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3ccn(-c4ccsc4)c3)cnn2c1N.CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc(-c4ccccc4)nc3)cnn2c1N.CC(=O)c1c(C2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccc(C)cc4c3)cnn2c1N.CC(=O)c1cscc1-n1ccc(-c2cnn3c(N)c(C(C)=O)c(C4CCS(=O)(=O)CC4)nc23)c1.

What is the InChIKey of 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-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;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is ZJINMZXHUSDALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3S.C23H23N5O4S2.C23H23N5O3S.C22H22N6O3S.C21H21N5O3S2/c1-14(30)19-20(15-7-9-33(31,32)10-8-15)28-23-18(13-27-29(23)21(19)24)17-11-25-22(26-12-17)16-5-3-2-4-6-16;1-13(29)18-11-33-12-19(18)27-6-3-16(10-27)17-9-25-28-22(24)20(14(2)30)21(26-23(17)28)15-4-7-34(31,32)8-5-15;1-13-3-4-19-16(9-13)10-17(11-25-19)18-12-26-28-22(24)20(14(2)29)21(27-23(18)28)15-5-7-32(30,31)8-6-15;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;1-13(27)18-19(14-4-8-31(28,29)9-5-14)24-21-17(10-23-26(21)20(18)22)15-2-6-25(11-15)16-3-7-30-12-16/h2-6,11-13,15H,7-10,24H2,1H3;3,6,9-12,15H,4-5,7-8,24H2,1-2H3;3-4,9-12,15H,5-8,24H2,1-2H3;2-4,7-8,11-13,15H,5-6,9-10,23H2,1H3;2-3,6-7,10-12,14H,4-5,8-9,22H2,1H3.

What are the key properties of 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-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;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-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;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 2315.76 g/mol, XLogP of 15.77, 20 rotatable bonds, 5 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[6-acetyl-7-amino-5-(1,1-dioxothian-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyrrol-1-yl]thiophen-3-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(2-phenylpyrimidin-5-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;1-[7-amino-5-(1,1-dioxothian-4-yl)-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 162136352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).