4-[6-acetyl-7-amino-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;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-(3-ethyl-4-methoxyphenyl)-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

C102H104Br2N22O12 — CID 162033824

About 4-[6-acetyl-7-amino-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;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-(3-ethyl-4-methoxyphenyl)-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-[6-acetyl-7-amino-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;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-(3-ethyl-4-methoxyphenyl)-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 (PubChem CID 162033824) has the molecular formula C102H104Br2N22O12 and a molecular weight of 1989.90 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;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-(3-ethyl-4-methoxyphenyl)-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.

Molecular Properties

• Compound Name: 4-[6-acetyl-7-amino-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;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-(3-ethyl-4-methoxyphenyl)-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
• PubChem CID: 162033824
• Molecular Formula: C102H104Br2N22O12
• Molecular Weight: 1989.90 g/mol
• Exact Mass: 1986.66
• IUPAC Name: 4-[6-acetyl-7-amino-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;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-(3-ethyl-4-methoxyphenyl)-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
• SMILES: CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn2c1N.CCc1cc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)ccc1OC.CCc1cc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CCC(C(=O)O)CC5)nc34)cn2)ccc1OC.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn12
• InChI: InChI=1S/C29H31N5O4.C27H28BrN5O3.C24H24N6O3.C22H21BrN6O2/c1-4-17-13-20(10-12-24(17)38-3)23-11-9-21(14-31-23)22-15-32-34-27(30)25(16(2)35)26(33-28(22)34)18-5-7-19(8-6-18)29(36)37;1-3-15-12-18(9-11-22(15)36-2)21-10-8-19(13-30-21)20-14-31-33-25(29)23(28)24(32-26(20)33)16-4-6-17(7-5-16)27(34)35;1-13(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;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/h9-15,18-19H,4-8,30H2,1-3H3,(H,36,37);8-14,16-17H,3-7,29H2,1-2H3,(H,34,35);2,8-12,14-15H,3-7,25H2,1H3,(H,32,33);1,7-13H,2-6,24H2,(H,30,31)
• InChIKey: YWJOMCMSZLGWPN-UHFFFAOYSA-N
• XLogP: 18.75
• TPSA: 502.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1989.90
LogP ≤ 5	18.75
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-7-amino-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;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-(3-ethyl-4-methoxyphenyl)-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?

The IUPAC name of 4-[6-acetyl-7-amino-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;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-(3-ethyl-4-methoxyphenyl)-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 (CID 162033824) is 4-[6-acetyl-7-amino-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;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-(3-ethyl-4-methoxyphenyl)-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.

What is the SMILES notation for 4-[6-acetyl-7-amino-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;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-(3-ethyl-4-methoxyphenyl)-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?

The canonical SMILES for 4-[6-acetyl-7-amino-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;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-(3-ethyl-4-methoxyphenyl)-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 is CC(=O)c1c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn2c1N.CCc1cc(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)ccc1OC.CCc1cc(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CCC(C(=O)O)CC5)nc34)cn2)ccc1OC.Nc1c(Br)c(C2CCC(C(=O)O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn12.

What is the InChIKey of 4-[6-acetyl-7-amino-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;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-(3-ethyl-4-methoxyphenyl)-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?

The InChIKey is YWJOMCMSZLGWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4.C27H28BrN5O3.C24H24N6O3.C22H21BrN6O2/c1-4-17-13-20(10-12-24(17)38-3)23-11-9-21(14-31-23)22-15-32-34-27(30)25(16(2)35)26(33-28(22)34)18-5-7-19(8-6-18)29(36)37;1-3-15-12-18(9-11-22(15)36-2)21-10-8-19(13-30-21)20-14-31-33-25(29)23(28)24(32-26(20)33)16-4-6-17(7-5-16)27(34)35;1-13(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;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/h9-15,18-19H,4-8,30H2,1-3H3,(H,36,37);8-14,16-17H,3-7,29H2,1-2H3,(H,34,35);2,8-12,14-15H,3-7,25H2,1H3,(H,32,33);1,7-13H,2-6,24H2,(H,30,31).

What are the key properties of 4-[6-acetyl-7-amino-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;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-(3-ethyl-4-methoxyphenyl)-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-[6-acetyl-7-amino-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;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-(3-ethyl-4-methoxyphenyl)-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 has a molecular weight of 1989.90 g/mol, XLogP of 18.75, 22 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-acetyl-7-amino-3-[6-(3-ethyl-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;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-(3-ethyl-4-methoxyphenyl)-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 is sourced from PubChem (CID 162033824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).