2-[6-[[4-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol

C30H25FN8O — CID 154657907

IUPAC2-[6-[[4-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cccc(Cn2cc(-c3nc(-c4ccc5ncccc5c4)c(-c4ccc(F)cc4)nc3N)nn2)n1
InChIInChI=1S/C30H25FN8O/c1-30(2,40)25-7-3-6-22(34-25)16-39-17-24(37-38-39)28-29(32)36-26(18-8-11-21(31)12-9-18)27(35-28)20-10-13-23-19(15-20)5-4-14-33-23/h3-15,17,40H,16H2,1-2H3,(H2,32,36)
InChIKeyFWHMOEDRECPMHB-UHFFFAOYSA-N
MW532.58 g/mol
LogP5.01
Rot. Bonds6

About 2-[6-[[4-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol

2-[6-[[4-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol (PubChem CID 154657907) has the molecular formula C30H25FN8O and a molecular weight of 532.58 g/mol. Its IUPAC name is 2-[6-[[4-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[[4-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
PubChem CID154657907
Molecular FormulaC30H25FN8O
Molecular Weight532.58 g/mol
Exact Mass532.21
IUPAC Name2-[6-[[4-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cccc(Cn2cc(-c3nc(-c4ccc5ncccc5c4)c(-c4ccc(F)cc4)nc3N)nn2)n1
InChIInChI=1S/C30H25FN8O/c1-30(2,40)25-7-3-6-22(34-25)16-39-17-24(37-38-39)28-29(32)36-26(18-8-11-21(31)12-9-18)27(35-28)20-10-13-23-19(15-20)5-4-14-33-23/h3-15,17,40H,16H2,1-2H3,(H2,32,36)
InChIKeyFWHMOEDRECPMHB-UHFFFAOYSA-N
XLogP5.01
TPSA128.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.58
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[[4-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol (CID 154657907) is 2-[6-[[4-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[[4-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[[4-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cccc(Cn2cc(-c3nc(-c4ccc5ncccc5c4)c(-c4ccc(F)cc4)nc3N)nn2)n1.
What is the InChIKey of 2-[6-[[4-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The InChIKey is FWHMOEDRECPMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN8O/c1-30(2,40)25-7-3-6-22(34-25)16-39-17-24(37-38-39)28-29(32)36-26(18-8-11-21(31)12-9-18)27(35-28)20-10-13-23-19(15-20)5-4-14-33-23/h3-15,17,40H,16H2,1-2H3,(H2,32,36).
What are the key properties of 2-[6-[[4-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
2-[6-[[4-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol has a molecular weight of 532.58 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 154657907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).