N-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C27H26F3N7O3 — CID 139576004

IUPACN-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCC[C@@H]3CN(C)CC(=O)N43)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H26F3N7O3/c1-3-23(38)32-16-5-4-6-17(11-16)33-25-20(27(28,29)30)13-31-26(35-25)34-18-7-8-21-22(12-18)40-10-9-19-14-36(2)15-24(39)37(19)21/h3-8,11-13,19H,1,9-10,14-15H2,2H3,(H,32,38)(H2,31,33,34,35)/t19-/m1/s1
InChIKeyGOODZDHQCXGJRV-LJQANCHMSA-N
MW553.55 g/mol
LogP4.54
Rot. Bonds6

About N-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 139576004) has the molecular formula C27H26F3N7O3 and a molecular weight of 553.55 g/mol. Its IUPAC name is N-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID139576004
Molecular FormulaC27H26F3N7O3
Molecular Weight553.55 g/mol
Exact Mass553.20
IUPAC NameN-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCC[C@@H]3CN(C)CC(=O)N43)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H26F3N7O3/c1-3-23(38)32-16-5-4-6-17(11-16)33-25-20(27(28,29)30)13-31-26(35-25)34-18-7-8-21-22(12-18)40-10-9-19-14-36(2)15-24(39)37(19)21/h3-8,11-13,19H,1,9-10,14-15H2,2H3,(H,32,38)(H2,31,33,34,35)/t19-/m1/s1
InChIKeyGOODZDHQCXGJRV-LJQANCHMSA-N
XLogP4.54
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.55
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135698
2-tert-butyl-3-[3-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]azetidine-1-carboxylic acid
CID 174786175
N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 142373603
CID 145279170
CID 145279170
N-[3-[[2-[2-methoxy-4-(propan-2-ylamino)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 69092880
N-[3-[[2-[[(4aS)-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158243464
N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175129349
N-[3-[[5-fluoro-2-[(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174465
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118067178
N-[3-[[2-[4-(5-acetyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118465000
N-[3-[[2-[[6-(4-acetylpiperazin-1-yl)-4-methoxy-1-azabicyclo[3.1.1]hepta-2,4-dien-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 162570410
N-[3-[[2-[2-methoxy-4-(4-pentylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 172846448

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 139576004) is N-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OCC[C@@H]3CN(C)CC(=O)N43)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is GOODZDHQCXGJRV-LJQANCHMSA-N. The full InChI is InChI=1S/C27H26F3N7O3/c1-3-23(38)32-16-5-4-6-17(11-16)33-25-20(27(28,29)30)13-31-26(35-25)34-18-7-8-21-22(12-18)40-10-9-19-14-36(2)15-24(39)37(19)21/h3-8,11-13,19H,1,9-10,14-15H2,2H3,(H,32,38)(H2,31,33,34,35)/t19-/m1/s1.
What are the key properties of N-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 553.55 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[(4aR)-3-methyl-1-oxo-4,4a,5,6-tetrahydro-2H-pyrazino[2,1-d][1,5]benzoxazepin-9-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 139576004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).