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

C25H27N7O2 — CID 158243464

IUPACN-[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
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OC[C@@H]3CNCCN43)ncc2C)c1
InChIInChI=1S/C25H27N7O2/c1-3-23(33)28-17-5-4-6-18(11-17)29-24-16(2)13-27-25(31-24)30-19-7-8-21-22(12-19)34-15-20-14-26-9-10-32(20)21/h3-8,11-13,20,26H,1,9-10,14-15H2,2H3,(H,28,33)(H2,27,29,30,31)/t20-/m0/s1
InChIKeyOEOAUDWSDDYFBA-FQEVSTJZSA-N
MW457.54 g/mol
LogP3.57
Rot. Bonds6

About 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

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 (PubChem CID 158243464) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID158243464
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OC[C@@H]3CNCCN43)ncc2C)c1
InChIInChI=1S/C25H27N7O2/c1-3-23(33)28-17-5-4-6-18(11-17)29-24-16(2)13-27-25(31-24)30-19-7-8-21-22(12-19)34-15-20-14-26-9-10-32(20)21/h3-8,11-13,20,26H,1,9-10,14-15H2,2H3,(H,28,33)(H2,27,29,30,31)/t20-/m0/s1
InChIKeyOEOAUDWSDDYFBA-FQEVSTJZSA-N
XLogP3.57
TPSA103.44 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[3-[[5-methyl-2-[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129064188
N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175090668
N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 89432656
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
N-[3-[[2-(3-butoxyanilino)-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 148718366
(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-amine;N-[3-[[2-[[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(4aS)-3-methyl-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine;(4aS)-8-nitro-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;tert-butyl (4aS)-8-nitro-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazine-3-carboxylate;tert-butyl (3S)-3-(hydroxymethyl)piperazine-1-carboxylate;carbanide;N-[3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1,2-difluoro-4-nitrobenzene;methane;methaneselenol;methanethiol;scandium;sulfane
CID 159427083
N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 67978331
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-[[5-methylsulfanyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438269
2-N-[(4aS)-10-methyl-1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155139808
1-[3-[(4aS)-8-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-3-yl]azetidin-1-yl]prop-2-en-1-one
CID 164771626

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)OC[C@@H]3CNCCN43)ncc2C)c1.
What is the InChIKey of 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?
The InChIKey is OEOAUDWSDDYFBA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-3-23(33)28-17-5-4-6-18(11-17)29-24-16(2)13-27-25(31-24)30-19-7-8-21-22(12-19)34-15-20-14-26-9-10-32(20)21/h3-8,11-13,20,26H,1,9-10,14-15H2,2H3,(H,28,33)(H2,27,29,30,31)/t20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 457.54 g/mol, XLogP of 3.57, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158243464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).