2-[6-[2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol

C29H26ClFN6O — CID 154604785

IUPAC2-[6-[2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cccc(NCCc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1
InChIInChI=1S/C29H26ClFN6O/c1-29(2,38)23-6-3-7-24(36-23)33-14-12-22-28(32)37-26(17-8-10-20(31)11-9-17)27(35-22)19-15-18-5-4-13-34-25(18)21(30)16-19/h3-11,13,15-16,38H,12,14H2,1-2H3,(H2,32,37)(H,33,36)
InChIKeyKXXFXEFXWBZWKI-UHFFFAOYSA-N
MW529.02 g/mol
LogP6.01
Rot. Bonds7

About 2-[6-[2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol

2-[6-[2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol (PubChem CID 154604785) has the molecular formula C29H26ClFN6O and a molecular weight of 529.02 g/mol. Its IUPAC name is 2-[6-[2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol
PubChem CID154604785
Molecular FormulaC29H26ClFN6O
Molecular Weight529.02 g/mol
Exact Mass528.18
IUPAC Name2-[6-[2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cccc(NCCc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1
InChIInChI=1S/C29H26ClFN6O/c1-29(2,38)23-6-3-7-24(36-23)33-14-12-22-28(32)37-26(17-8-10-20(31)11-9-17)27(35-22)19-15-18-5-4-13-34-25(18)21(30)16-19/h3-11,13,15-16,38H,12,14H2,1-2H3,(H2,32,37)(H,33,36)
InChIKeyKXXFXEFXWBZWKI-UHFFFAOYSA-N
XLogP6.01
TPSA109.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.02
LogP ≤ 56.01
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-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol (CID 154604785) is 2-[6-[2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cccc(NCCc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1.
What is the InChIKey of 2-[6-[2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol?
The InChIKey is KXXFXEFXWBZWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN6O/c1-29(2,38)23-6-3-7-24(36-23)33-14-12-22-28(32)37-26(17-8-10-20(31)11-9-17)27(35-22)19-15-18-5-4-13-34-25(18)21(30)16-19/h3-11,13,15-16,38H,12,14H2,1-2H3,(H2,32,37)(H,33,36).
What are the key properties of 2-[6-[2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol?
2-[6-[2-[3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol has a molecular weight of 529.02 g/mol, XLogP of 6.01, 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-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)pyrazin-2-yl]ethylamino]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 154604785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).