2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione

C107H82Br3N33O13 — CID 158407142

IUPAC2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione
SMILESCn1cc(-c2cnn3c(N)cc(N4CC5(C4)NC(=O)NC5=O)nc23)cn1.Nc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12.Nc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1cc(N2CC3(C2)NC(=O)NC3=O)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C25H18BrN5O3.C24H17BrN6O3.C23H16BrN5O3.C20H16N8O2.C15H15N9O2/c26-22-23(27)31-24(30-25(22)34-18-9-6-15(7-10-18)12-21(32)33)19(14-29-31)17-8-11-20(28-13-17)16-4-2-1-3-5-16;25-21-22(26)31-23(30-24(21)34-17-6-3-14(4-7-17)10-20(32)33)18(13-29-31)15-5-8-19(28-12-15)16-2-1-9-27-11-16;24-20-21(25)29-22(28-23(20)32-16-7-5-13(6-8-16)9-19(30)31)17(12-27-29)15-10-14-3-1-2-4-18(14)26-11-15;21-15-6-16(27-9-20(10-27)18(29)25-19(30)26-20)24-17-13(8-23-28(15)17)12-5-11-3-1-2-4-14(11)22-7-12;1-22-5-8(3-17-22)9-4-18-24-10(16)2-11(19-12(9)24)23-6-15(7-23)13(25)20-14(26)21-15/h1-11,13-14H,12,27H2,(H,32,33);1-9,11-13H,10,26H2,(H,32,33);1-8,10-12H,9,25H2,(H,30,31);1-8H,9-10,21H2,(H2,25,26,29,30);2-5H,6-7,16H2,1H3,(H2,20,21,25,26)
InChIKeyGYVNAVLJNIKLMR-UHFFFAOYSA-N
MW2277.76 g/mol
LogP14.58
Rot. Bonds21

About 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione

2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione (PubChem CID 158407142) has the molecular formula C107H82Br3N33O13 and a molecular weight of 2277.76 g/mol. Its IUPAC name is 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione.

Molecular Properties

Compound Name2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione
PubChem CID158407142
Molecular FormulaC107H82Br3N33O13
Molecular Weight2277.76 g/mol
Exact Mass2273.43
IUPAC Name2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione
SMILESCn1cc(-c2cnn3c(N)cc(N4CC5(C4)NC(=O)NC5=O)nc23)cn1.Nc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12.Nc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1cc(N2CC3(C2)NC(=O)NC3=O)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C25H18BrN5O3.C24H17BrN6O3.C23H16BrN5O3.C20H16N8O2.C15H15N9O2/c26-22-23(27)31-24(30-25(22)34-18-9-6-15(7-10-18)12-21(32)33)19(14-29-31)17-8-11-20(28-13-17)16-4-2-1-3-5-16;25-21-22(26)31-23(30-24(21)34-17-6-3-14(4-7-17)10-20(32)33)18(13-29-31)15-5-8-19(28-12-15)16-2-1-9-27-11-16;24-20-21(25)29-22(28-23(20)32-16-7-5-13(6-8-16)9-19(30)31)17(12-27-29)15-10-14-3-1-2-4-18(14)26-11-15;21-15-6-16(27-9-20(10-27)18(29)25-19(30)26-20)24-17-13(8-23-28(15)17)12-5-11-3-1-2-4-14(11)22-7-12;1-22-5-8(3-17-22)9-4-18-24-10(16)2-11(19-12(9)24)23-6-15(7-23)13(25)20-14(26)21-15/h1-11,13-14H,12,27H2,(H,32,33);1-9,11-13H,10,26H2,(H,32,33);1-8,10-12H,9,25H2,(H,30,31);1-8H,9-10,21H2,(H2,25,26,29,30);2-5H,6-7,16H2,1H3,(H2,20,21,25,26)
InChIKeyGYVNAVLJNIKLMR-UHFFFAOYSA-N
XLogP14.58
TPSA625.79 Ų
H-Bond Donors12
H-Bond Acceptors39
Rotatable Bonds21
Heavy Atoms156
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002277.76
LogP ≤ 514.58
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione?
The IUPAC name of 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione (CID 158407142) is 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione.
What is the SMILES notation for 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione?
The canonical SMILES for 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione is Cn1cc(-c2cnn3c(N)cc(N4CC5(C4)NC(=O)NC5=O)nc23)cn1.Nc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn12.Nc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn12.Nc1c(Br)c(Oc2ccc(CC(=O)O)cc2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1cc(N2CC3(C2)NC(=O)NC3=O)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione?
The InChIKey is GYVNAVLJNIKLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN5O3.C24H17BrN6O3.C23H16BrN5O3.C20H16N8O2.C15H15N9O2/c26-22-23(27)31-24(30-25(22)34-18-9-6-15(7-10-18)12-21(32)33)19(14-29-31)17-8-11-20(28-13-17)16-4-2-1-3-5-16;25-21-22(26)31-23(30-24(21)34-17-6-3-14(4-7-17)10-20(32)33)18(13-29-31)15-5-8-19(28-12-15)16-2-1-9-27-11-16;24-20-21(25)29-22(28-23(20)32-16-7-5-13(6-8-16)9-19(30)31)17(12-27-29)15-10-14-3-1-2-4-18(14)26-11-15;21-15-6-16(27-9-20(10-27)18(29)25-19(30)26-20)24-17-13(8-23-28(15)17)12-5-11-3-1-2-4-14(11)22-7-12;1-22-5-8(3-17-22)9-4-18-24-10(16)2-11(19-12(9)24)23-6-15(7-23)13(25)20-14(26)21-15/h1-11,13-14H,12,27H2,(H,32,33);1-9,11-13H,10,26H2,(H,32,33);1-8,10-12H,9,25H2,(H,30,31);1-8H,9-10,21H2,(H2,25,26,29,30);2-5H,6-7,16H2,1H3,(H2,20,21,25,26).
What are the key properties of 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione?
2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione has a molecular weight of 2277.76 g/mol, XLogP of 14.58, 21 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]oxyphenyl]acetic acid;2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)oxyphenyl]acetic acid;2-[7-amino-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5,7-triazaspiro[3.4]octane-6,8-dione;2-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-2,5,7-triazaspiro[3.4]octane-6,8-dione is sourced from PubChem (CID 158407142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).