6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one

C23H23F3N8O2 — CID 46843461

IUPAC6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCN1CCN(c2cccc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(n4)NC(=O)CO5)n3)c2)CC1
InChIInChI=1S/C23H23F3N8O2/c1-33-7-9-34(10-8-33)15-4-2-3-14(11-15)28-22-27-12-16(23(24,25)26)20(32-22)29-18-6-5-17-21(30-18)31-19(35)13-36-17/h2-6,11-12H,7-10,13H2,1H3,(H3,27,28,29,30,31,32,35)
InChIKeyZVNIBNVYSDDOCG-UHFFFAOYSA-N
MW500.49 g/mol
LogP3.46
Rot. Bonds5

About 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 46843461) has the molecular formula C23H23F3N8O2 and a molecular weight of 500.49 g/mol. Its IUPAC name is 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
PubChem CID46843461
Molecular FormulaC23H23F3N8O2
Molecular Weight500.49 g/mol
Exact Mass500.19
IUPAC Name6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one
SMILESCN1CCN(c2cccc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(n4)NC(=O)CO5)n3)c2)CC1
InChIInChI=1S/C23H23F3N8O2/c1-33-7-9-34(10-8-33)15-4-2-3-14(11-15)28-22-27-12-16(23(24,25)26)20(32-22)29-18-6-5-17-21(30-18)31-19(35)13-36-17/h2-6,11-12H,7-10,13H2,1H3,(H3,27,28,29,30,31,32,35)
InChIKeyZVNIBNVYSDDOCG-UHFFFAOYSA-N
XLogP3.46
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The IUPAC name of 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 46843461) is 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The canonical SMILES for 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one is CN1CCN(c2cccc(Nc3ncc(C(F)(F)F)c(Nc4ccc5c(n4)NC(=O)CO5)n3)c2)CC1.
What is the InChIKey of 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
The InChIKey is ZVNIBNVYSDDOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8O2/c1-33-7-9-34(10-8-33)15-4-2-3-14(11-15)28-22-27-12-16(23(24,25)26)20(32-22)29-18-6-5-17-21(30-18)31-19(35)13-36-17/h2-6,11-12H,7-10,13H2,1H3,(H3,27,28,29,30,31,32,35).
What are the key properties of 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one?
6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 500.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[3-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 46843461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).