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

C29H27FN6O — CID 154604509

IUPAC2-[6-[2-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cccc(NCCc2nc(-c3ccc4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1
InChIInChI=1S/C29H27FN6O/c1-29(2,37)24-6-3-7-25(35-24)33-16-14-23-28(31)36-26(18-8-11-21(30)12-9-18)27(34-23)20-10-13-22-19(17-20)5-4-15-32-22/h3-13,15,17,37H,14,16H2,1-2H3,(H2,31,36)(H,33,35)
InChIKeyRCHYHQACXIIPSL-UHFFFAOYSA-N
MW494.57 g/mol
LogP5.36
Rot. Bonds7

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

2-[6-[2-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol (PubChem CID 154604509) has the molecular formula C29H27FN6O and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[6-[2-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[2-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol
PubChem CID154604509
Molecular FormulaC29H27FN6O
Molecular Weight494.57 g/mol
Exact Mass494.22
IUPAC Name2-[6-[2-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cccc(NCCc2nc(-c3ccc4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1
InChIInChI=1S/C29H27FN6O/c1-29(2,37)24-6-3-7-25(35-24)33-16-14-23-28(31)36-26(18-8-11-21(30)12-9-18)27(34-23)20-10-13-22-19(17-20)5-4-15-32-22/h3-13,15,17,37H,14,16H2,1-2H3,(H2,31,36)(H,33,35)
InChIKeyRCHYHQACXIIPSL-UHFFFAOYSA-N
XLogP5.36
TPSA109.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[2-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol (CID 154604509) is 2-[6-[2-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[2-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[2-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cccc(NCCc2nc(-c3ccc4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1.
What is the InChIKey of 2-[6-[2-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol?
The InChIKey is RCHYHQACXIIPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O/c1-29(2,37)24-6-3-7-25(35-24)33-16-14-23-28(31)36-26(18-8-11-21(30)12-9-18)27(34-23)20-10-13-22-19(17-20)5-4-15-32-22/h3-13,15,17,37H,14,16H2,1-2H3,(H2,31,36)(H,33,35).
What are the key properties of 2-[6-[2-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol?
2-[6-[2-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol has a molecular weight of 494.57 g/mol, XLogP of 5.36, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[3-amino-5-(4-fluorophenyl)-6-quinolin-6-ylpyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 154604509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).