[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

C23H21FN8O — CID 166628391

IUPAC[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
InChIInChI=1S/C23H21FN8O/c1-31-8-10-32(11-9-31)22(33)16-3-5-20(27-13-16)29-23-28-14-17(24)21(30-23)15-2-4-18-19(12-15)26-7-6-25-18/h2-7,12-14H,8-11H2,1H3,(H,27,28,29,30)
InChIKeyGBXKJJKTNOLFGK-UHFFFAOYSA-N
MW444.47 g/mol
LogP2.75
Rot. Bonds4

About [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone

[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 166628391) has the molecular formula C23H21FN8O and a molecular weight of 444.47 g/mol. Its IUPAC name is [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID166628391
Molecular FormulaC23H21FN8O
Molecular Weight444.47 g/mol
Exact Mass444.18
IUPAC Name[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1
InChIInChI=1S/C23H21FN8O/c1-31-8-10-32(11-9-31)22(33)16-3-5-20(27-13-16)29-23-28-14-17(24)21(30-23)15-2-4-18-19(12-15)26-7-6-25-18/h2-7,12-14H,8-11H2,1H3,(H,27,28,29,30)
InChIKeyGBXKJJKTNOLFGK-UHFFFAOYSA-N
XLogP2.75
TPSA100.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone (CID 166628391) is [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nccnc5c4)n3)nc2)CC1.
What is the InChIKey of [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is GBXKJJKTNOLFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O/c1-31-8-10-32(11-9-31)22(33)16-3-5-20(27-13-16)29-23-28-14-17(24)21(30-23)15-2-4-18-19(12-15)26-7-6-25-18/h2-7,12-14H,8-11H2,1H3,(H,27,28,29,30).
What are the key properties of [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone?
[6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 444.47 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(5-fluoro-4-quinoxalin-6-ylpyrimidin-2-yl)amino]-3-pyridinyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 166628391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).