6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one

C22H22FN7O2 — CID 59405686

IUPAC6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Nc3nc(Nc4cccc(N5CCNCC5)c4)ncc3F)cc2N1
InChIInChI=1S/C22H22FN7O2/c23-17-12-25-22(27-14-2-1-3-16(10-14)30-8-6-24-7-9-30)29-21(17)26-15-4-5-19-18(11-15)28-20(31)13-32-19/h1-5,10-12,24H,6-9,13H2,(H,28,31)(H2,25,26,27,29)
InChIKeyRJSOBWAHACZBKV-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.84
Rot. Bonds5

About 6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one

6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one (PubChem CID 59405686) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
PubChem CID59405686
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Nc3nc(Nc4cccc(N5CCNCC5)c4)ncc3F)cc2N1
InChIInChI=1S/C22H22FN7O2/c23-17-12-25-22(27-14-2-1-3-16(10-14)30-8-6-24-7-9-30)29-21(17)26-15-4-5-19-18(11-15)28-20(31)13-32-19/h1-5,10-12,24H,6-9,13H2,(H,28,31)(H2,25,26,27,29)
InChIKeyRJSOBWAHACZBKV-UHFFFAOYSA-N
XLogP2.84
TPSA103.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one (CID 59405686) is 6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(Nc3nc(Nc4cccc(N5CCNCC5)c4)ncc3F)cc2N1.
What is the InChIKey of 6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is RJSOBWAHACZBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c23-17-12-25-22(27-14-2-1-3-16(10-14)30-8-6-24-7-9-30)29-21(17)26-15-4-5-19-18(11-15)28-20(31)13-32-19/h1-5,10-12,24H,6-9,13H2,(H,28,31)(H2,25,26,27,29).
What are the key properties of 6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one?
6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 435.46 g/mol, XLogP of 2.84, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-2-(3-piperazin-1-ylanilino)pyrimidin-4-yl]amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59405686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).