3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide

C31H39FN8O3 — CID 87535176

IUPAC3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide
SMILESCC1(C)CC(Nc2nc(Nc3cnc4c(c3)OC(C)(C)C(=O)N4CCF)ncc2-c2cccc(C(N)=O)c2)CC(C)(C)N1
InChIInChI=1S/C31H39FN8O3/c1-29(2)14-21(15-30(3,4)39-29)36-25-22(18-8-7-9-19(12-18)24(33)41)17-35-28(38-25)37-20-13-23-26(34-16-20)40(11-10-32)27(42)31(5,6)43-23/h7-9,12-13,16-17,21,39H,10-11,14-15H2,1-6H3,(H2,33,41)(H2,35,36,37,38)
InChIKeyGUDDJSMVVMFDOE-UHFFFAOYSA-N
MW590.70 g/mol
LogP4.58
Rot. Bonds8

About 3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide

3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide (PubChem CID 87535176) has the molecular formula C31H39FN8O3 and a molecular weight of 590.70 g/mol. Its IUPAC name is 3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide
PubChem CID87535176
Molecular FormulaC31H39FN8O3
Molecular Weight590.70 g/mol
Exact Mass590.31
IUPAC Name3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide
SMILESCC1(C)CC(Nc2nc(Nc3cnc4c(c3)OC(C)(C)C(=O)N4CCF)ncc2-c2cccc(C(N)=O)c2)CC(C)(C)N1
InChIInChI=1S/C31H39FN8O3/c1-29(2)14-21(15-30(3,4)39-29)36-25-22(18-8-7-9-19(12-18)24(33)41)17-35-28(38-25)37-20-13-23-26(34-16-20)40(11-10-32)27(42)31(5,6)43-23/h7-9,12-13,16-17,21,39H,10-11,14-15H2,1-6H3,(H2,33,41)(H2,35,36,37,38)
InChIKeyGUDDJSMVVMFDOE-UHFFFAOYSA-N
XLogP4.58
TPSA147.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.70
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide 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 3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide?
The IUPAC name of 3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide (CID 87535176) is 3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide.
What is the SMILES notation for 3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide?
The canonical SMILES for 3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide is CC1(C)CC(Nc2nc(Nc3cnc4c(c3)OC(C)(C)C(=O)N4CCF)ncc2-c2cccc(C(N)=O)c2)CC(C)(C)N1.
What is the InChIKey of 3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide?
The InChIKey is GUDDJSMVVMFDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN8O3/c1-29(2)14-21(15-30(3,4)39-29)36-25-22(18-8-7-9-19(12-18)24(33)41)17-35-28(38-25)37-20-13-23-26(34-16-20)40(11-10-32)27(42)31(5,6)43-23/h7-9,12-13,16-17,21,39H,10-11,14-15H2,1-6H3,(H2,33,41)(H2,35,36,37,38).
What are the key properties of 3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide?
3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide has a molecular weight of 590.70 g/mol, XLogP of 4.58, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(2-fluoroethyl)-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-7-yl]amino]-4-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-5-yl]benzamide is sourced from PubChem (CID 87535176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).