(E)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one

C25H19N5O — CID 166626360

IUPAC(E)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3ccc4ccccc4c3)cc2)n2ncnc2n1
InChIInChI=1S/C25H19N5O/c1-17-14-24(30-25(28-17)26-16-27-30)29-22-11-9-20(10-12-22)23(31)13-7-18-6-8-19-4-2-3-5-21(19)15-18/h2-16,29H,1H3/b13-7+
InChIKeyVNJRZAGOZFNCBF-NTUHNPAUSA-N
MW405.46 g/mol
LogP5.23
Rot. Bonds5

About (E)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one

(E)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one (PubChem CID 166626360) has the molecular formula C25H19N5O and a molecular weight of 405.46 g/mol. Its IUPAC name is (E)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
PubChem CID166626360
Molecular FormulaC25H19N5O
Molecular Weight405.46 g/mol
Exact Mass405.16
IUPAC Name(E)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one
SMILESCc1cc(Nc2ccc(C(=O)/C=C/c3ccc4ccccc4c3)cc2)n2ncnc2n1
InChIInChI=1S/C25H19N5O/c1-17-14-24(30-25(28-17)26-16-27-30)29-22-11-9-20(10-12-22)23(31)13-7-18-6-8-19-4-2-3-5-21(19)15-18/h2-16,29H,1H3/b13-7+
InChIKeyVNJRZAGOZFNCBF-NTUHNPAUSA-N
XLogP5.23
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one (CID 166626360) is (E)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one is Cc1cc(Nc2ccc(C(=O)/C=C/c3ccc4ccccc4c3)cc2)n2ncnc2n1.
What is the InChIKey of (E)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one?
The InChIKey is VNJRZAGOZFNCBF-NTUHNPAUSA-N. The full InChI is InChI=1S/C25H19N5O/c1-17-14-24(30-25(28-17)26-16-27-30)29-22-11-9-20(10-12-22)23(31)13-7-18-6-8-19-4-2-3-5-21(19)15-18/h2-16,29H,1H3/b13-7+.
What are the key properties of (E)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one?
(E)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 405.46 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-3-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 166626360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).