N-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide

C28H25F3N8O2 — CID 172624731

IUPACN-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(-c3ccn(CCN4C=COC=C4)n3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H25F3N8O2/c1-32-26(40)21-4-2-3-5-24(21)35-25-22(28(29,30)31)18-33-27(36-25)34-20-8-6-19(7-9-20)23-10-11-39(37-23)13-12-38-14-16-41-17-15-38/h2-11,14-18H,12-13H2,1H3,(H,32,40)(H2,33,34,35,36)
InChIKeyDJTAISLFHMTINV-UHFFFAOYSA-N
MW562.56 g/mol
LogP5.48
Rot. Bonds9

About N-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide

N-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 172624731) has the molecular formula C28H25F3N8O2 and a molecular weight of 562.56 g/mol. Its IUPAC name is N-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
PubChem CID172624731
Molecular FormulaC28H25F3N8O2
Molecular Weight562.56 g/mol
Exact Mass562.21
IUPAC NameN-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(-c3ccn(CCN4C=COC=C4)n3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H25F3N8O2/c1-32-26(40)21-4-2-3-5-24(21)35-25-22(28(29,30)31)18-33-27(36-25)34-20-8-6-19(7-9-20)23-10-11-39(37-23)13-12-38-14-16-41-17-15-38/h2-11,14-18H,12-13H2,1H3,(H,32,40)(H2,33,34,35,36)
InChIKeyDJTAISLFHMTINV-UHFFFAOYSA-N
XLogP5.48
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.56
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[hydroxy-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
CID 67480041
[fluoro-[4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl]phosphonic acid
CID 67480577
2-[[2-[4-[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 177474003
N-methyl-2-[[2-[4-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
CID 172624760
2-[[2-[4-[bis(2-methoxyethoxy)phosphorylmethyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292955
2-[[2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66830346
2-[[2-[4-[diethoxyphosphoryl(methoxy)methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 58292991
N-methyl-2-[[2-[4-[[4-(1-prop-1-enylpyrrolidin-2-yl)anilino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide
CID 175488450
2-[[2-[4-[[[3,4-dioxo-2-[2-(prop-2-enoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 162643259
[4-[[4-[2-(methylcarbamoyl)-4-(1-methylpyrazol-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methylphosphonic acid
CID 67480164
2-[[2-[4-(diethoxyphosphanylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]-5-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]-N-methylbenzamide
CID 91032370
bis[[4-[[4-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methoxy]-oxophosphanium
CID 87415886

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide (CID 172624731) is N-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(-c3ccn(CCN4C=COC=C4)n3)cc2)ncc1C(F)(F)F.
What is the InChIKey of N-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is DJTAISLFHMTINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8O2/c1-32-26(40)21-4-2-3-5-24(21)35-25-22(28(29,30)31)18-33-27(36-25)34-20-8-6-19(7-9-20)23-10-11-39(37-23)13-12-38-14-16-41-17-15-38/h2-11,14-18H,12-13H2,1H3,(H,32,40)(H2,33,34,35,36).
What are the key properties of N-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide?
N-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 562.56 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[2-[4-[1-[2-(1,4-oxazin-4-yl)ethyl]pyrazol-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 172624731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).