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

C25H25N7O2 — CID 162663632

IUPACN-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1
InChIInChI=1S/C25H25N7O2/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/h6,8-13,16-17H,3-5,14-15H2,1H3,(H,28,33)(H2,26,27,29,30,31)
InChIKeyHPCGYRCLIOAKIT-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.95
Rot. Bonds6

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

N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide (PubChem CID 162663632) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide.

Molecular Properties

Compound NameN-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide
PubChem CID162663632
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC NameN-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide
SMILESCC#CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1
InChIInChI=1S/C25H25N7O2/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/h6,8-13,16-17H,3-5,14-15H2,1H3,(H,28,33)(H2,26,27,29,30,31)
InChIKeyHPCGYRCLIOAKIT-UHFFFAOYSA-N
XLogP3.95
TPSA112.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide?
The IUPAC name of N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide (CID 162663632) is N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide.
What is the SMILES notation for N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide?
The canonical SMILES for N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide is CC#CC(=O)Nc1cccc(Nc2ncnc(Nc3ccc(C(=O)N4CCCCC4)cc3)n2)c1.
What is the InChIKey of N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide?
The InChIKey is HPCGYRCLIOAKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/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/h6,8-13,16-17H,3-5,14-15H2,1H3,(H,28,33)(H2,26,27,29,30,31).
What are the key properties of N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide?
N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide has a molecular weight of 455.52 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-(piperidine-1-carbonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]but-2-ynamide is sourced from PubChem (CID 162663632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).