1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid;6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid;1-[7-amino-5-[4-(1,2-dihydroxyethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C103H102Br3FN20O10 — CID 158808088

About 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid;6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid;1-[7-amino-5-[4-(1,2-dihydroxyethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid;6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid;1-[7-amino-5-[4-(1,2-dihydroxyethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 158808088) has the molecular formula C103H102Br3FN20O10 and a molecular weight of 2038.79 g/mol. Its IUPAC name is 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid;6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid;1-[7-amino-5-[4-(1,2-dihydroxyethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid;6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid;1-[7-amino-5-[4-(1,2-dihydroxyethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 158808088
• Molecular Formula: C103H102Br3FN20O10
• Molecular Weight: 2038.79 g/mol
• Exact Mass: 2034.56
• IUPAC Name: 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid;6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid;1-[7-amino-5-[4-(1,2-dihydroxyethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1c(C2CCC(C(O)CO)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.Nc1c(Br)c(C2CCC(C(O)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(O)CO)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(C2CCC3(CC2)CC3(F)C(=O)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12
• InChI: InChI=1S/C27H29N5O3.C26H23BrFN5O2.C25H24BrN5O3.C25H26BrN5O2/c1-16(34)24-25(19-9-7-18(8-10-19)23(35)15-33)31-27-21(14-30-32(27)26(24)28)20-11-12-22(29-13-20)17-5-3-2-4-6-17;27-20-21(16-8-10-25(11-9-16)14-26(25,28)24(34)35)32-23-18(13-31-33(23)22(20)29)17-6-7-19(30-12-17)15-4-2-1-3-5-15;26-20-21(15-6-8-16(9-7-15)22(32)25(33)34)30-24-18(13-29-31(24)23(20)27)17-10-11-19(28-12-17)14-4-2-1-3-5-14;26-22-23(17-8-6-16(7-9-17)21(33)14-32)30-25-19(13-29-31(25)24(22)27)18-10-11-20(28-12-18)15-4-2-1-3-5-15/h2-6,11-14,18-19,23,33,35H,7-10,15,28H2,1H3;1-7,12-13,16H,8-11,14,29H2,(H,34,35);1-5,10-13,15-16,22,32H,6-9,27H2,(H,33,34);1-5,10-13,16-17,21,32-33H,6-9,14,27H2
• InChIKey: IUIKDMBGUOOGFE-UHFFFAOYSA-N
• XLogP: 18.47
• TPSA: 469.22 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2038.79
LogP ≤ 5	18.47
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid;6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid;1-[7-amino-5-[4-(1,2-dihydroxyethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid;6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid;1-[7-amino-5-[4-(1,2-dihydroxyethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 158808088) is 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid;6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid;1-[7-amino-5-[4-(1,2-dihydroxyethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid;6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid;1-[7-amino-5-[4-(1,2-dihydroxyethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid;6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid;1-[7-amino-5-[4-(1,2-dihydroxyethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2CCC(C(O)CO)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.Nc1c(Br)c(C2CCC(C(O)C(=O)O)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(C2CCC(C(O)CO)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(C2CCC3(CC2)CC3(F)C(=O)O)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.

What is the InChIKey of 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid;6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid;1-[7-amino-5-[4-(1,2-dihydroxyethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is IUIKDMBGUOOGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3.C26H23BrFN5O2.C25H24BrN5O3.C25H26BrN5O2/c1-16(34)24-25(19-9-7-18(8-10-19)23(35)15-33)31-27-21(14-30-32(27)26(24)28)20-11-12-22(29-13-20)17-5-3-2-4-6-17;27-20-21(16-8-10-25(11-9-16)14-26(25,28)24(34)35)32-23-18(13-31-33(23)22(20)29)17-6-7-19(30-12-17)15-4-2-1-3-5-15;26-20-21(15-6-8-16(9-7-15)22(32)25(33)34)30-24-18(13-29-31(24)23(20)27)17-10-11-19(28-12-17)14-4-2-1-3-5-14;26-22-23(17-8-6-16(7-9-17)21(33)14-32)30-25-19(13-29-31(25)24(22)27)18-10-11-20(28-12-18)15-4-2-1-3-5-15/h2-6,11-14,18-19,23,33,35H,7-10,15,28H2,1H3;1-7,12-13,16H,8-11,14,29H2,(H,34,35);1-5,10-13,15-16,22,32H,6-9,27H2,(H,33,34);1-5,10-13,16-17,21,32-33H,6-9,14,27H2.

What are the key properties of 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid;6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid;1-[7-amino-5-[4-(1,2-dihydroxyethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid;6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid;1-[7-amino-5-[4-(1,2-dihydroxyethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 2038.79 g/mol, XLogP of 18.47, 20 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol;2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-hydroxyacetic acid;6-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylic acid;1-[7-amino-5-[4-(1,2-dihydroxyethyl)cyclohexyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 158808088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).