(E)-N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-enamide

C25H27N7O2 — CID 162665518

IUPAC(E)-N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1
InChIInChI=1S/C25H27N7O2/c1-2-7-22(33)28-20-8-6-9-21(16-20)30-25-27-17-26-24(31-25)29-19-12-10-18(11-13-19)23(34)32-14-4-3-5-15-32/h2,6-13,16-17H,3-5,14-15H2,1H3,(H,28,33)(H2,26,27,29,30,31)/b7-2+
InChIKeyXBSBFRLFLJCUJN-FARCUNLSSA-N
MW457.54 g/mol
LogP4.50
Rot. Bonds7

About (E)-N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-enamide

(E)-N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-enamide (PubChem CID 162665518) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is (E)-N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-enamide
PubChem CID162665518
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name(E)-N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1
InChIInChI=1S/C25H27N7O2/c1-2-7-22(33)28-20-8-6-9-21(16-20)30-25-27-17-26-24(31-25)29-19-12-10-18(11-13-19)23(34)32-14-4-3-5-15-32/h2,6-13,16-17H,3-5,14-15H2,1H3,(H,28,33)(H2,26,27,29,30,31)/b7-2+
InChIKeyXBSBFRLFLJCUJN-FARCUNLSSA-N
XLogP4.50
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-enamide?
The IUPAC name of (E)-N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-enamide (CID 162665518) is (E)-N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1.
What is the InChIKey of (E)-N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-enamide?
The InChIKey is XBSBFRLFLJCUJN-FARCUNLSSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-2-7-22(33)28-20-8-6-9-21(16-20)30-25-27-17-26-24(31-25)29-19-12-10-18(11-13-19)23(34)32-14-4-3-5-15-32/h2,6-13,16-17H,3-5,14-15H2,1H3,(H,28,33)(H2,26,27,29,30,31)/b7-2+.
What are the key properties of (E)-N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-enamide?
(E)-N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-enamide has a molecular weight of 457.54 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-enamide is sourced from PubChem (CID 162665518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).