2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C38H32F3N7O4 — CID 129047624

IUPAC2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESC=CC(=O)NC(Cc1ccccc1)C(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIInChI=1S/C38H32F3N7O4/c1-3-33(49)48-32(17-24-9-5-4-6-10-24)36(52)45-27-13-8-14-28(19-27)47-37-42-21-30(22-43-37)46-35(51)31-20-29(16-15-23(31)2)44-34(50)25-11-7-12-26(18-25)38(39,40)41/h3-16,18-22,32H,1,17H2,2H3,(H,44,50)(H,45,52)(H,46,51)(H,48,49)(H,42,43,47)
InChIKeyJUMADGANPXFVAI-UHFFFAOYSA-N
MW707.71 g/mol
LogP6.90
Rot. Bonds12

About 2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 129047624) has the molecular formula C38H32F3N7O4 and a molecular weight of 707.71 g/mol. Its IUPAC name is 2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID129047624
Molecular FormulaC38H32F3N7O4
Molecular Weight707.71 g/mol
Exact Mass707.25
IUPAC Name2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESC=CC(=O)NC(Cc1ccccc1)C(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIInChI=1S/C38H32F3N7O4/c1-3-33(49)48-32(17-24-9-5-4-6-10-24)36(52)45-27-13-8-14-28(19-27)47-37-42-21-30(22-43-37)46-35(51)31-20-29(16-15-23(31)2)44-34(50)25-11-7-12-26(18-25)38(39,40)41/h3-16,18-22,32H,1,17H2,2H3,(H,44,50)(H,45,52)(H,46,51)(H,48,49)(H,42,43,47)
InChIKeyJUMADGANPXFVAI-UHFFFAOYSA-N
XLogP6.90
TPSA154.21 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.71
LogP ≤ 56.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 145293879
2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 71556703
5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide
CID 145293912
N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 90644807
2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 71556767
2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 24961098
N-(5-methoxy-3-pyridinyl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68845366
2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 144732168
N-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(2,2,2-trifluoroethyl)benzoyl]amino]-2-methylbenzamide
CID 91386658
N-(2-aminopyrimidin-5-yl)-2-ethyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 91120622
N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 59652745
N-[1-oxo-3-phenyl-1-[3-(trifluoromethyl)anilino]propan-2-yl]furan-2-carboxamide
CID 112762822

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 129047624) is 2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is C=CC(=O)NC(Cc1ccccc1)C(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1.
What is the InChIKey of 2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is JUMADGANPXFVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32F3N7O4/c1-3-33(49)48-32(17-24-9-5-4-6-10-24)36(52)45-27-13-8-14-28(19-27)47-37-42-21-30(22-43-37)46-35(51)31-20-29(16-15-23(31)2)44-34(50)25-11-7-12-26(18-25)38(39,40)41/h3-16,18-22,32H,1,17H2,2H3,(H,44,50)(H,45,52)(H,46,51)(H,48,49)(H,42,43,47).
What are the key properties of 2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 707.71 g/mol, XLogP of 6.90, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 129047624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).