4-[6-acetyl-7-amino-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-cyclopropyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide

C96H96Br3N21O9S — CID 158377381

About 4-[6-acetyl-7-amino-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-cyclopropyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide

4-[6-acetyl-7-amino-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-cyclopropyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide (PubChem CID 158377381) has the molecular formula C96H96Br3N21O9S and a molecular weight of 1959.74 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-cyclopropyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-acetyl-7-amino-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-cyclopropyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide
• PubChem CID: 158377381
• Molecular Formula: C96H96Br3N21O9S
• Molecular Weight: 1959.74 g/mol
• Exact Mass: 1955.50
• IUPAC Name: 4-[6-acetyl-7-amino-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-cyclopropyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide
• SMILES: CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccsc4)nc3)cnn2c1N.CON(C)C(=O)C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)CC1.Cc1ccccc1-c1ccc(-c2cnn3c(N)c(Br)c(C4CCC(C(=O)O)CC4)nc23)cn1.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4CC4)nc3)cnn12
• InChI: InChI=1S/C26H27BrN6O2.C25H24BrN5O2.C24H23N5O3S.C21H22BrN5O2/c1-32(35-2)26(34)18-10-8-17(9-11-18)23-22(27)24(28)33-25(31-23)20(15-30-33)19-12-13-21(29-14-19)16-6-4-3-5-7-16;1-14-4-2-3-5-18(14)20-11-10-17(12-28-20)19-13-29-31-23(27)21(26)22(30-24(19)31)15-6-8-16(9-7-15)25(32)33;1-13(30)20-21(14-2-4-15(5-3-14)24(31)32)28-23-18(11-27-29(23)22(20)25)16-6-7-19(26-10-16)17-8-9-33-12-17;22-17-18(12-3-5-13(6-4-12)21(28)29)26-20-15(10-25-27(20)19(17)23)14-7-8-16(24-9-14)11-1-2-11/h3-7,12-15,17-18H,8-11,28H2,1-2H3;2-5,10-13,15-16H,6-9,27H2,1H3,(H,32,33);6-12,14-15H,2-5,25H2,1H3,(H,31,32);7-13H,1-6,23H2,(H,28,29)
• InChIKey: GVJFQFDJHFAOPC-UHFFFAOYSA-N
• XLogP: 19.60
• TPSA: 434.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1959.74
LogP ≤ 5	19.60
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-7-amino-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-cyclopropyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide?

The IUPAC name of 4-[6-acetyl-7-amino-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-cyclopropyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide (CID 158377381) is 4-[6-acetyl-7-amino-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-cyclopropyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide.

What is the SMILES notation for 4-[6-acetyl-7-amino-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-cyclopropyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide?

The canonical SMILES for 4-[6-acetyl-7-amino-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-cyclopropyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide is CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(-c4ccsc4)nc3)cnn2c1N.CON(C)C(=O)C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)CC1.Cc1ccccc1-c1ccc(-c2cnn3c(N)c(Br)c(C4CCC(C(=O)O)CC4)nc23)cn1.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4CC4)nc3)cnn12.

What is the InChIKey of 4-[6-acetyl-7-amino-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-cyclopropyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide?

The InChIKey is GVJFQFDJHFAOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN6O2.C25H24BrN5O2.C24H23N5O3S.C21H22BrN5O2/c1-32(35-2)26(34)18-10-8-17(9-11-18)23-22(27)24(28)33-25(31-23)20(15-30-33)19-12-13-21(29-14-19)16-6-4-3-5-7-16;1-14-4-2-3-5-18(14)20-11-10-17(12-28-20)19-13-29-31-23(27)21(26)22(30-24(19)31)15-6-8-16(9-7-15)25(32)33;1-13(30)20-21(14-2-4-15(5-3-14)24(31)32)28-23-18(11-27-29(23)22(20)25)16-6-7-19(26-10-16)17-8-9-33-12-17;22-17-18(12-3-5-13(6-4-12)21(28)29)26-20-15(10-25-27(20)19(17)23)14-7-8-16(24-9-14)11-1-2-11/h3-7,12-15,17-18H,8-11,28H2,1-2H3;2-5,10-13,15-16H,6-9,27H2,1H3,(H,32,33);6-12,14-15H,2-5,25H2,1H3,(H,31,32);7-13H,1-6,23H2,(H,28,29).

What are the key properties of 4-[6-acetyl-7-amino-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-cyclopropyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide?

4-[6-acetyl-7-amino-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-cyclopropyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide has a molecular weight of 1959.74 g/mol, XLogP of 19.60, 18 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-acetyl-7-amino-3-(6-thiophen-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-cyclopropyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-methoxy-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 158377381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).