2-fluoro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]aniline;2-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]quinoline

C43H41FN10 — CID 157217416

IUPAC2-fluoro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]aniline;2-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]quinoline
SMILESNc1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1F.c1ccc2nc(N3CC(c4nccnc4N4CCCCC4)C3)ccc2c1
InChIInChI=1S/C22H18FN5.C21H23N5/c23-17-11-15(5-7-18(17)24)21-22(26-10-9-25-21)16-12-28(13-16)20-8-6-14-3-1-2-4-19(14)27-20;1-4-12-25(13-5-1)21-20(22-10-11-23-21)17-14-26(15-17)19-9-8-16-6-2-3-7-18(16)24-19/h1-11,16H,12-13,24H2;2-3,6-11,17H,1,4-5,12-15H2
InChIKeyASOSNPCBKUSOOV-UHFFFAOYSA-N
MW716.87 g/mol
LogP7.64
Rot. Bonds6

About 2-fluoro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]aniline;2-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]quinoline

2-fluoro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]aniline;2-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]quinoline (PubChem CID 157217416) has the molecular formula C43H41FN10 and a molecular weight of 716.87 g/mol. Its IUPAC name is 2-fluoro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]aniline;2-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]quinoline.

Molecular Properties

Compound Name2-fluoro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]aniline;2-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]quinoline
PubChem CID157217416
Molecular FormulaC43H41FN10
Molecular Weight716.87 g/mol
Exact Mass716.35
IUPAC Name2-fluoro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]aniline;2-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]quinoline
SMILESNc1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1F.c1ccc2nc(N3CC(c4nccnc4N4CCCCC4)C3)ccc2c1
InChIInChI=1S/C22H18FN5.C21H23N5/c23-17-11-15(5-7-18(17)24)21-22(26-10-9-25-21)16-12-28(13-16)20-8-6-14-3-1-2-4-19(14)27-20;1-4-12-25(13-5-1)21-20(22-10-11-23-21)17-14-26(15-17)19-9-8-16-6-2-3-7-18(16)24-19/h1-11,16H,12-13,24H2;2-3,6-11,17H,1,4-5,12-15H2
InChIKeyASOSNPCBKUSOOV-UHFFFAOYSA-N
XLogP7.64
TPSA113.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]aniline;2-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]quinoline?
The IUPAC name of 2-fluoro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]aniline;2-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]quinoline (CID 157217416) is 2-fluoro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]aniline;2-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]quinoline.
What is the SMILES notation for 2-fluoro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]aniline;2-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]quinoline?
The canonical SMILES for 2-fluoro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]aniline;2-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]quinoline is Nc1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1F.c1ccc2nc(N3CC(c4nccnc4N4CCCCC4)C3)ccc2c1.
What is the InChIKey of 2-fluoro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]aniline;2-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]quinoline?
The InChIKey is ASOSNPCBKUSOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5.C21H23N5/c23-17-11-15(5-7-18(17)24)21-22(26-10-9-25-21)16-12-28(13-16)20-8-6-14-3-1-2-4-19(14)27-20;1-4-12-25(13-5-1)21-20(22-10-11-23-21)17-14-26(15-17)19-9-8-16-6-2-3-7-18(16)24-19/h1-11,16H,12-13,24H2;2-3,6-11,17H,1,4-5,12-15H2.
What are the key properties of 2-fluoro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]aniline;2-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]quinoline?
2-fluoro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]aniline;2-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]quinoline has a molecular weight of 716.87 g/mol, XLogP of 7.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]aniline;2-[3-(3-piperidin-1-ylpyrazin-2-yl)azetidin-1-yl]quinoline is sourced from PubChem (CID 157217416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).