N-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide

C31H32FN7O2 — CID 172749289

IUPACN-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide
SMILESC=CC(=O)Nc1cc(Nc2nc(N)nc(-c3ccc(CNC(=O)c4ccc(C(C)(C)C)cc4)c(C)c3)n2)ccc1F
InChIInChI=1S/C31H32FN7O2/c1-6-26(40)36-25-16-23(13-14-24(25)32)35-30-38-27(37-29(33)39-30)20-7-8-21(18(2)15-20)17-34-28(41)19-9-11-22(12-10-19)31(3,4)5/h6-16H,1,17H2,2-5H3,(H,34,41)(H,36,40)(H3,33,35,37,38,39)
InChIKeyKDPLNSUSOSXLRO-UHFFFAOYSA-N
MW553.64 g/mol
LogP5.66
Rot. Bonds8

About N-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide

N-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide (PubChem CID 172749289) has the molecular formula C31H32FN7O2 and a molecular weight of 553.64 g/mol. Its IUPAC name is N-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide
PubChem CID172749289
Molecular FormulaC31H32FN7O2
Molecular Weight553.64 g/mol
Exact Mass553.26
IUPAC NameN-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide
SMILESC=CC(=O)Nc1cc(Nc2nc(N)nc(-c3ccc(CNC(=O)c4ccc(C(C)(C)C)cc4)c(C)c3)n2)ccc1F
InChIInChI=1S/C31H32FN7O2/c1-6-26(40)36-25-16-23(13-14-24(25)32)35-30-38-27(37-29(33)39-30)20-7-8-21(18(2)15-20)17-34-28(41)19-9-11-22(12-10-19)31(3,4)5/h6-16H,1,17H2,2-5H3,(H,34,41)(H,36,40)(H3,33,35,37,38,39)
InChIKeyKDPLNSUSOSXLRO-UHFFFAOYSA-N
XLogP5.66
TPSA134.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.64
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide with MolForge

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Related Compounds

N-[[4-[4-amino-6-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide
CID 175419875
4-cyano-N-[3-[[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-5-(iodomethyl)pyrimidin-4-yl]amino]propyl]benzamide
CID 130257624
5-amino-N-[4-fluoro-3-(prop-2-enoylamino)phenyl]-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 154838876
4-tert-butyl-N-[[4-(2,3-diamino-4-pyridinyl)-2-fluorophenyl]methyl]benzamide
CID 121250000
N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
CID 131876477
N-[2-[4-fluoro-3-(prop-2-enoylamino)anilino]-2-oxoethyl]-3-hydroxybenzamide
CID 166405352
N-[5-[[2-(2-ethyl-4,6-dimethylpyrimidin-5-yl)acetyl]amino]-2-fluorophenyl]prop-2-enamide
CID 166407606
N-[5-[[4-(2-dimethylphosphorylanilino)-5-fluoropyrimidin-2-yl]amino]-2-fluorophenyl]prop-2-enamide
CID 154638111
N-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide
CID 140573641
N-[4-fluoro-3-[[2-[(1-methylpyrazol-4-yl)amino]-5-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163281419
N-[4-(aminomethyl)-3-methylphenyl]prop-2-enamide
CID 82504711
4-[4-amino-6-(4-hydroxy-3-methylanilino)-1,3,5-triazin-2-yl]benzaldehyde
CID 172552372

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide?
The IUPAC name of N-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide (CID 172749289) is N-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide is C=CC(=O)Nc1cc(Nc2nc(N)nc(-c3ccc(CNC(=O)c4ccc(C(C)(C)C)cc4)c(C)c3)n2)ccc1F.
What is the InChIKey of N-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide?
The InChIKey is KDPLNSUSOSXLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O2/c1-6-26(40)36-25-16-23(13-14-24(25)32)35-30-38-27(37-29(33)39-30)20-7-8-21(18(2)15-20)17-34-28(41)19-9-11-22(12-10-19)31(3,4)5/h6-16H,1,17H2,2-5H3,(H,34,41)(H,36,40)(H3,33,35,37,38,39).
What are the key properties of N-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide?
N-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide has a molecular weight of 553.64 g/mol, XLogP of 5.66, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-amino-6-[4-fluoro-3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide is sourced from PubChem (CID 172749289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).