4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-[1-(2-hydroxyethyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide

C94H98Br2F2N20O11S2 — CID 159340142

About 4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-[1-(2-hydroxyethyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide

4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-[1-(2-hydroxyethyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide (PubChem CID 159340142) has the molecular formula C94H98Br2F2N20O11S2 and a molecular weight of 1945.88 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-[1-(2-hydroxyethyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide.

Molecular Properties

• Compound Name: 4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-[1-(2-hydroxyethyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide
• PubChem CID: 159340142
• Molecular Formula: C94H98Br2F2N20O11S2
• Molecular Weight: 1945.88 g/mol
• Exact Mass: 1942.55
• IUPAC Name: 4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-[1-(2-hydroxyethyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide
• SMILES: CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccn(-c4ccsc4)c3)cnn2c1N.CCC1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2C(C)=O)CC1.Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccn(CCO)c3)cnn12.O=S=O
• InChI: InChI=1S/C26H29N5O.C25H23BrFN5O2.C23H23N5O3S.C20H23BrFN5O3.O2S/c1-3-18-9-11-19(12-10-18)24-23(17(2)32)25(27)31-26(29-24)22(15-28-31)20-13-14-30(16-20)21-7-5-4-6-8-21;26-20-22(16-8-6-15(7-9-16)21(27)25(33)34)31-24-18(13-30-32(24)23(20)28)17-10-11-19(29-12-17)14-4-2-1-3-5-14;1-13(29)19-20(14-2-4-15(5-3-14)23(30)31)26-22-18(10-25-28(22)21(19)24)16-6-8-27(11-16)17-7-9-32-12-17;21-15-17(12-3-1-11(2-4-12)16(22)20(29)30)25-19-14(9-24-27(19)18(15)23)13-5-6-26(10-13)7-8-28;1-3-2/h4-8,13-16,18-19H,3,9-12,27H2,1-2H3;1-5,10-13,15-16,21H,6-9,28H2,(H,33,34);6-12,14-15H,2-5,24H2,1H3,(H,30,31);5-6,9-12,16,28H,1-4,7-8,23H2,(H,29,30)
• InChIKey: LGAPFRBDACARDQ-UHFFFAOYSA-N
• XLogP: 18.11
• TPSA: 452.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1945.88
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-[1-(2-hydroxyethyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide?

The IUPAC name of 4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-[1-(2-hydroxyethyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide (CID 159340142) is 4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-[1-(2-hydroxyethyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide.

What is the SMILES notation for 4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-[1-(2-hydroxyethyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide?

The canonical SMILES for 4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-[1-(2-hydroxyethyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide is CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccn(-c4ccsc4)c3)cnn2c1N.CCC1CCC(c2nc3c(-c4ccn(-c5ccccc5)c4)cnn3c(N)c2C(C)=O)CC1.Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(F)C(=O)O)CC2)nc2c(-c3ccn(CCO)c3)cnn12.O=S=O.

What is the InChIKey of 4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-[1-(2-hydroxyethyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide?

The InChIKey is LGAPFRBDACARDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O.C25H23BrFN5O2.C23H23N5O3S.C20H23BrFN5O3.O2S/c1-3-18-9-11-19(12-10-18)24-23(17(2)32)25(27)31-26(29-24)22(15-28-31)20-13-14-30(16-20)21-7-5-4-6-8-21;26-20-22(16-8-6-15(7-9-16)21(27)25(33)34)31-24-18(13-30-32(24)23(20)28)17-10-11-19(29-12-17)14-4-2-1-3-5-14;1-13(29)19-20(14-2-4-15(5-3-14)23(30)31)26-22-18(10-25-28(22)21(19)24)16-6-8-27(11-16)17-7-9-32-12-17;21-15-17(12-3-1-11(2-4-12)16(22)20(29)30)25-19-14(9-24-27(19)18(15)23)13-5-6-26(10-13)7-8-28;1-3-2/h4-8,13-16,18-19H,3,9-12,27H2,1-2H3;1-5,10-13,15-16,21H,6-9,28H2,(H,33,34);6-12,14-15H,2-5,24H2,1H3,(H,30,31);5-6,9-12,16,28H,1-4,7-8,23H2,(H,29,30);.

What are the key properties of 4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-[1-(2-hydroxyethyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide?

4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-[1-(2-hydroxyethyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide has a molecular weight of 1945.88 g/mol, XLogP of 18.11, 21 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-acetyl-7-amino-3-(1-thiophen-3-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;2-[4-[7-amino-6-bromo-3-[1-(2-hydroxyethyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid;1-[7-amino-5-(4-ethylcyclohexyl)-3-(1-phenylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;sulfur dioxide is sourced from PubChem (CID 159340142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).