2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one

C27H33F3N6O4 — CID 174297087

IUPAC2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C(C)(C)O4)c(OCC(F)(F)F)c2)CC1
InChIInChI=1S/C27H33F3N6O4/c1-17(37)34-10-12-35(13-11-34)19-8-9-20(21(14-19)39-16-27(28,29)30)32-25-31-15-22-23(33-25)36(18-6-4-5-7-18)24(38)26(2,3)40-22/h8-9,14-15,18H,4-7,10-13,16H2,1-3H3,(H,31,32,33)
InChIKeyMOKIHWKMPLFDIJ-UHFFFAOYSA-N
MW562.59 g/mol
LogP4.28
Rot. Bonds6

About 2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one

2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one (PubChem CID 174297087) has the molecular formula C27H33F3N6O4 and a molecular weight of 562.59 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
PubChem CID174297087
Molecular FormulaC27H33F3N6O4
Molecular Weight562.59 g/mol
Exact Mass562.25
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C(C)(C)O4)c(OCC(F)(F)F)c2)CC1
InChIInChI=1S/C27H33F3N6O4/c1-17(37)34-10-12-35(13-11-34)19-8-9-20(21(14-19)39-16-27(28,29)30)32-25-31-15-22-23(33-25)36(18-6-4-5-7-18)24(38)26(2,3)40-22/h8-9,14-15,18H,4-7,10-13,16H2,1-3H3,(H,31,32,33)
InChIKeyMOKIHWKMPLFDIJ-UHFFFAOYSA-N
XLogP4.28
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.59
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one with MolForge

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Related Compounds

8-cyclopentyl-6,6-dimethyl-2-(4-piperidin-1-yl-2-propan-2-yloxyanilino)pyrimido[5,4-b][1,4]oxazin-7-one
CID 174297289
8-cyclopentyl-2-[4-(4-hydroxypiperidin-1-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 175313511
2-[2-methoxy-4-(4-methylpiperidin-1-yl)anilino]-6,6-dimethyl-8-(oxolan-3-yl)pyrimido[5,4-b][1,4]oxazin-7-one
CID 175313493
8-cyclopentyl-2-[2-ethoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 174297256
8-cyclopentyl-2-[2-methoxy-4-(1-methylpyrazol-4-yl)anilino]-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one
CID 174297090
1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118464953
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121590
1-[4-[3-methoxy-4-[[4-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 118121591
tert-butyl 4-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 118105704
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
8-cyclopentyl-6,6-dimethyl-2-(4-methylsulfonylanilino)pyrimido[5,4-b][1,4]oxazin-7-one
CID 177232987
4-[(8-cyclopentyl-6,6-dimethyl-7-oxopyrimido[5,4-b][1,4]oxazin-2-yl)amino]-N,N-dimethylbenzenesulfonamide
CID 177232907

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one (CID 174297087) is 2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one is CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C3CCCC3)C(=O)C(C)(C)O4)c(OCC(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one?
The InChIKey is MOKIHWKMPLFDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O4/c1-17(37)34-10-12-35(13-11-34)19-8-9-20(21(14-19)39-16-27(28,29)30)32-25-31-15-22-23(33-25)36(18-6-4-5-7-18)24(38)26(2,3)40-22/h8-9,14-15,18H,4-7,10-13,16H2,1-3H3,(H,31,32,33).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one?
2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one has a molecular weight of 562.59 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)anilino]-8-cyclopentyl-6,6-dimethylpyrimido[5,4-b][1,4]oxazin-7-one is sourced from PubChem (CID 174297087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).