4-[6-acetyl-7-amino-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)butanoic acid;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid;7-bromo-3-naphthalen-2-yl-6-(2-pyridin-4-ylethyl)triazolo[1,2-a]pyridazin-4-ium-8-amine

C109H102Br2N27O9+ — CID 158940894

About 4-[6-acetyl-7-amino-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)butanoic acid;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid;7-bromo-3-naphthalen-2-yl-6-(2-pyridin-4-ylethyl)triazolo[1,2-a]pyridazin-4-ium-8-amine

4-[6-acetyl-7-amino-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)butanoic acid;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid;7-bromo-3-naphthalen-2-yl-6-(2-pyridin-4-ylethyl)triazolo[1,2-a]pyridazin-4-ium-8-amine (PubChem CID 158940894) has the molecular formula C109H102Br2N27O9+ and a molecular weight of 2094.00 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)butanoic acid;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid;7-bromo-3-naphthalen-2-yl-6-(2-pyridin-4-ylethyl)triazolo[1,2-a]pyridazin-4-ium-8-amine.

Molecular Properties

• Compound Name: 4-[6-acetyl-7-amino-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)butanoic acid;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid;7-bromo-3-naphthalen-2-yl-6-(2-pyridin-4-ylethyl)triazolo[1,2-a]pyridazin-4-ium-8-amine
• PubChem CID: 158940894
• Molecular Formula: C109H102Br2N27O9+
• Molecular Weight: 2094.00 g/mol
• Exact Mass: 2090.67
• IUPAC Name: 4-[6-acetyl-7-amino-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)butanoic acid;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid;7-bromo-3-naphthalen-2-yl-6-(2-pyridin-4-ylethyl)triazolo[1,2-a]pyridazin-4-ium-8-amine
• SMILES: CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn2c1N.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn12.Nc1c(Br)c(CCc2ccncc2)c[n+]2c(-c3ccc4ccccc4c3)cnn12.Nc1cc(CCCC(=O)O)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1cc(CCCCCC(=O)O)nc2c(-c3cnc4ccccc4c3)cnn12
• InChI: InChI=1S/C24H24N6O3.C23H19BrN5.C22H21BrN6O2.C21H21N5O2.C19H17N5O2/c1-13(31)20-21(14-4-6-15(7-5-14)24(32)33)29-23-17(12-28-30(23)22(20)25)16-8-9-19(27-11-16)18-3-2-10-26-18;24-22-20(6-5-16-9-11-26-12-10-16)15-28-21(14-27-29(28)23(22)25)19-8-7-17-3-1-2-4-18(17)13-19;23-18-19(12-3-5-13(6-4-12)22(30)31)28-21-15(11-27-29(21)20(18)24)14-7-8-17(26-10-14)16-2-1-9-25-16;22-19-11-16(7-2-1-3-9-20(27)28)25-21-17(13-24-26(19)21)15-10-14-6-4-5-8-18(14)23-12-15;20-17-9-14(5-3-7-18(25)26)23-19-15(11-22-24(17)19)13-8-12-4-1-2-6-16(12)21-10-13/h2,8-12,14-15H,3-7,25H2,1H3,(H,32,33);1-4,7-15H,5-6,25H2;1,7-13H,2-6,24H2,(H,30,31);4-6,8,10-13H,1-3,7,9,22H2,(H,27,28);1-2,4,6,8-11H,3,5,7,20H2,(H,25,26)/q;+1
• InChIKey: MLTOFKXEHBSEMN-UHFFFAOYSA-N
• XLogP: 18.75
• TPSA: 527.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 25
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2094.00
LogP ≤ 5	18.75
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-7-amino-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)butanoic acid;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid;7-bromo-3-naphthalen-2-yl-6-(2-pyridin-4-ylethyl)triazolo[1,2-a]pyridazin-4-ium-8-amine?

The IUPAC name of 4-[6-acetyl-7-amino-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)butanoic acid;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid;7-bromo-3-naphthalen-2-yl-6-(2-pyridin-4-ylethyl)triazolo[1,2-a]pyridazin-4-ium-8-amine (CID 158940894) is 4-[6-acetyl-7-amino-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)butanoic acid;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid;7-bromo-3-naphthalen-2-yl-6-(2-pyridin-4-ylethyl)triazolo[1,2-a]pyridazin-4-ium-8-amine.

What is the SMILES notation for 4-[6-acetyl-7-amino-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)butanoic acid;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid;7-bromo-3-naphthalen-2-yl-6-(2-pyridin-4-ylethyl)triazolo[1,2-a]pyridazin-4-ium-8-amine?

The canonical SMILES for 4-[6-acetyl-7-amino-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)butanoic acid;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid;7-bromo-3-naphthalen-2-yl-6-(2-pyridin-4-ylethyl)triazolo[1,2-a]pyridazin-4-ium-8-amine is CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn2c1N.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn12.Nc1c(Br)c(CCc2ccncc2)c[n+]2c(-c3ccc4ccccc4c3)cnn12.Nc1cc(CCCC(=O)O)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1cc(CCCCCC(=O)O)nc2c(-c3cnc4ccccc4c3)cnn12.

What is the InChIKey of 4-[6-acetyl-7-amino-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)butanoic acid;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid;7-bromo-3-naphthalen-2-yl-6-(2-pyridin-4-ylethyl)triazolo[1,2-a]pyridazin-4-ium-8-amine?

The InChIKey is MLTOFKXEHBSEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3.C23H19BrN5.C22H21BrN6O2.C21H21N5O2.C19H17N5O2/c1-13(31)20-21(14-4-6-15(7-5-14)24(32)33)29-23-17(12-28-30(23)22(20)25)16-8-9-19(27-11-16)18-3-2-10-26-18;24-22-20(6-5-16-9-11-26-12-10-16)15-28-21(14-27-29(28)23(22)25)19-8-7-17-3-1-2-4-18(17)13-19;23-18-19(12-3-5-13(6-4-12)22(30)31)28-21-15(11-27-29(21)20(18)24)14-7-8-17(26-10-14)16-2-1-9-25-16;22-19-11-16(7-2-1-3-9-20(27)28)25-21-17(13-24-26(19)21)15-10-14-6-4-5-8-18(14)23-12-15;20-17-9-14(5-3-7-18(25)26)23-19-15(11-22-24(17)19)13-8-12-4-1-2-6-16(12)21-10-13/h2,8-12,14-15H,3-7,25H2,1H3,(H,32,33);1-4,7-15H,5-6,25H2;1,7-13H,2-6,24H2,(H,30,31);4-6,8,10-13H,1-3,7,9,22H2,(H,27,28);1-2,4,6,8-11H,3,5,7,20H2,(H,25,26)/q;+1;;;.

What are the key properties of 4-[6-acetyl-7-amino-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)butanoic acid;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid;7-bromo-3-naphthalen-2-yl-6-(2-pyridin-4-ylethyl)triazolo[1,2-a]pyridazin-4-ium-8-amine?

4-[6-acetyl-7-amino-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)butanoic acid;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid;7-bromo-3-naphthalen-2-yl-6-(2-pyridin-4-ylethyl)triazolo[1,2-a]pyridazin-4-ium-8-amine has a molecular weight of 2094.00 g/mol, XLogP of 18.75, 25 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-acetyl-7-amino-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)butanoic acid;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)hexanoic acid;7-bromo-3-naphthalen-2-yl-6-(2-pyridin-4-ylethyl)triazolo[1,2-a]pyridazin-4-ium-8-amine is sourced from PubChem (CID 158940894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).