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

C31H33N7O2 — CID 175419875

IUPACN-[[4-[4-amino-6-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(N)nc(-c3ccc(CNC(=O)c4ccc(C(C)(C)C)cc4)c(C)c3)n2)c1
InChIInChI=1S/C31H33N7O2/c1-6-26(39)34-24-8-7-9-25(17-24)35-30-37-27(36-29(32)38-30)21-10-11-22(19(2)16-21)18-33-28(40)20-12-14-23(15-13-20)31(3,4)5/h6-17H,1,18H2,2-5H3,(H,33,40)(H,34,39)(H3,32,35,36,37,38)
InChIKeyQULAUVRZJAEPLV-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.52
Rot. Bonds8

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

N-[[4-[4-amino-6-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide (PubChem CID 175419875) has the molecular formula C31H33N7O2 and a molecular weight of 535.65 g/mol. Its IUPAC name is N-[[4-[4-amino-6-[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-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide
PubChem CID175419875
Molecular FormulaC31H33N7O2
Molecular Weight535.65 g/mol
Exact Mass535.27
IUPAC NameN-[[4-[4-amino-6-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(N)nc(-c3ccc(CNC(=O)c4ccc(C(C)(C)C)cc4)c(C)c3)n2)c1
InChIInChI=1S/C31H33N7O2/c1-6-26(39)34-24-8-7-9-25(17-24)35-30-37-27(36-29(32)38-30)21-10-11-22(19(2)16-21)18-33-28(40)20-12-14-23(15-13-20)31(3,4)5/h6-17H,1,18H2,2-5H3,(H,33,40)(H,34,39)(H3,32,35,36,37,38)
InChIKeyQULAUVRZJAEPLV-UHFFFAOYSA-N
XLogP5.52
TPSA134.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
N-[3-(4,6-diamino-1,3,5-triazin-2-yl)phenyl]prop-2-enamide
CID 131876477
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 71556767
N-[3-(2-amino-4-methylquinolin-7-yl)phenyl]prop-2-enamide
CID 162527695
2-(3-acetamidoanilino)-6-methyl-N-[(2-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109327539
5-(3-acetamidoanilino)-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 109232047
N-[3-[[(4-tert-butylbenzoyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926353
N-[4-(aminomethyl)-3-methylphenyl]prop-2-enamide
CID 82504711
4-tert-butyl-N-[3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 17232322
N-[[4-[4-[(4-fluorophenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]benzamide
CID 140573641
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-6-[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-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide (CID 175419875) is N-[[4-[4-amino-6-[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-[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-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide is C=CC(=O)Nc1cccc(Nc2nc(N)nc(-c3ccc(CNC(=O)c4ccc(C(C)(C)C)cc4)c(C)c3)n2)c1.
What is the InChIKey of N-[[4-[4-amino-6-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide?
The InChIKey is QULAUVRZJAEPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O2/c1-6-26(39)34-24-8-7-9-25(17-24)35-30-37-27(36-29(32)38-30)21-10-11-22(19(2)16-21)18-33-28(40)20-12-14-23(15-13-20)31(3,4)5/h6-17H,1,18H2,2-5H3,(H,33,40)(H,34,39)(H3,32,35,36,37,38).
What are the key properties of N-[[4-[4-amino-6-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide?
N-[[4-[4-amino-6-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide has a molecular weight of 535.65 g/mol, XLogP of 5.52, 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-[3-(prop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]-2-methylphenyl]methyl]-4-tert-butylbenzamide is sourced from PubChem (CID 175419875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).