[4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid

C28H31F3N7O5P — CID 67480337

IUPAC[4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
SMILESCN1Cc2c(N3CCN4CCOCC4C3)ccc(Nc3nc(Nc4ccc(CP(=O)(O)O)cc4)ncc3C(F)(F)F)c2C1=O
InChIInChI=1S/C28H31F3N7O5P/c1-36-14-20-23(38-9-8-37-10-11-43-15-19(37)13-38)7-6-22(24(20)26(36)39)34-25-21(28(29,30)31)12-32-27(35-25)33-18-4-2-17(3-5-18)16-44(40,41)42/h2-7,12,19H,8-11,13-16H2,1H3,(H2,40,41,42)(H2,32,33,34,35)
InChIKeyGKVVXUDBKAGIMI-UHFFFAOYSA-N
MW633.57 g/mol
LogP3.77
Rot. Bonds7

About [4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid

[4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid (PubChem CID 67480337) has the molecular formula C28H31F3N7O5P and a molecular weight of 633.57 g/mol. Its IUPAC name is [4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
PubChem CID67480337
Molecular FormulaC28H31F3N7O5P
Molecular Weight633.57 g/mol
Exact Mass633.21
IUPAC Name[4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
SMILESCN1Cc2c(N3CCN4CCOCC4C3)ccc(Nc3nc(Nc4ccc(CP(=O)(O)O)cc4)ncc3C(F)(F)F)c2C1=O
InChIInChI=1S/C28H31F3N7O5P/c1-36-14-20-23(38-9-8-37-10-11-43-15-19(37)13-38)7-6-22(24(20)26(36)39)34-25-21(28(29,30)31)12-32-27(35-25)33-18-4-2-17(3-5-18)16-44(40,41)42/h2-7,12,19H,8-11,13-16H2,1H3,(H2,40,41,42)(H2,32,33,34,35)
InChIKeyGKVVXUDBKAGIMI-UHFFFAOYSA-N
XLogP3.77
TPSA143.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.57
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid with MolForge

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Related Compounds

7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-morpholin-4-yl-3H-isoindol-1-one
CID 58292953
ethoxy-[[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphinic acid
CID 58292965
3-[4-[[4-[(2-methyl-7-morpholin-4-yl-3-oxo-1H-isoindol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid
CID 67255458
4-[(9aR)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-7-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
CID 59849181
[4-[[4-[[7-(4-ethoxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67482000
3-[4-[[4-[[2-methyl-7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid
CID 67255868
3-[4-[[4-[[7-(4-acetylpiperazin-1-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-ylphosphonic acid
CID 67255036
[4-[[4-[[7-(4-hydroxycyclohexyl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl-methylphosphinic acid
CID 89431703
4-bromo-7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one
CID 58292897
7-[[2-[4-(diethoxyphosphorylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-4-methoxy-2-methyl-3H-isoindol-1-one
CID 58293007
7-[[2-[4-(diethoxyphosphorylmethyl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methyl-4-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 58292954
[4-[[4-[[7-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]methyl-ethoxyphosphinic acid
CID 88993270

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?
The IUPAC name of [4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid (CID 67480337) is [4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid is CN1Cc2c(N3CCN4CCOCC4C3)ccc(Nc3nc(Nc4ccc(CP(=O)(O)O)cc4)ncc3C(F)(F)F)c2C1=O.
What is the InChIKey of [4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?
The InChIKey is GKVVXUDBKAGIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N7O5P/c1-36-14-20-23(38-9-8-37-10-11-43-15-19(37)13-38)7-6-22(24(20)26(36)39)34-25-21(28(29,30)31)12-32-27(35-25)33-18-4-2-17(3-5-18)16-44(40,41)42/h2-7,12,19H,8-11,13-16H2,1H3,(H2,40,41,42)(H2,32,33,34,35).
What are the key properties of [4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid?
[4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid has a molecular weight of 633.57 g/mol, XLogP of 3.77, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[7-(3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl)-2-methyl-3-oxo-1H-isoindol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid is sourced from PubChem (CID 67480337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).