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

C30H21N5O — CID 166627094

IUPAC(E)-3-naphthalen-2-yl-1-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2ccccc2c1)c1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1
InChIInChI=1S/C30H21N5O/c36-28(17-11-21-10-12-22-6-4-5-9-25(22)18-21)24-13-15-26(16-14-24)33-29-19-27(23-7-2-1-3-8-23)34-30-31-20-32-35(29)30/h1-20,33H/b17-11+
InChIKeySGFADVJLQBUOQQ-GZTJUZNOSA-N
MW467.53 g/mol
LogP6.58
Rot. Bonds6

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

(E)-3-naphthalen-2-yl-1-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-en-1-one (PubChem CID 166627094) has the molecular formula C30H21N5O and a molecular weight of 467.53 g/mol. Its IUPAC name is (E)-3-naphthalen-2-yl-1-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-naphthalen-2-yl-1-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-en-1-one
PubChem CID166627094
Molecular FormulaC30H21N5O
Molecular Weight467.53 g/mol
Exact Mass467.17
IUPAC Name(E)-3-naphthalen-2-yl-1-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2ccccc2c1)c1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1
InChIInChI=1S/C30H21N5O/c36-28(17-11-21-10-12-22-6-4-5-9-25(22)18-21)24-13-15-26(16-14-24)33-29-19-27(23-7-2-1-3-8-23)34-30-31-20-32-35(29)30/h1-20,33H/b17-11+
InChIKeySGFADVJLQBUOQQ-GZTJUZNOSA-N
XLogP6.58
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 56.58
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)-3-naphthalen-2-yl-1-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-naphthalen-2-yl-1-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-en-1-one (CID 166627094) is (E)-3-naphthalen-2-yl-1-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-naphthalen-2-yl-1-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-naphthalen-2-yl-1-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc2ccccc2c1)c1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1.
What is the InChIKey of (E)-3-naphthalen-2-yl-1-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-en-1-one?
The InChIKey is SGFADVJLQBUOQQ-GZTJUZNOSA-N. The full InChI is InChI=1S/C30H21N5O/c36-28(17-11-21-10-12-22-6-4-5-9-25(22)18-21)24-13-15-26(16-14-24)33-29-19-27(23-7-2-1-3-8-23)34-30-31-20-32-35(29)30/h1-20,33H/b17-11+.
What are the key properties of (E)-3-naphthalen-2-yl-1-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-en-1-one?
(E)-3-naphthalen-2-yl-1-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-en-1-one has a molecular weight of 467.53 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-naphthalen-2-yl-1-[4-[(5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-en-1-one is sourced from PubChem (CID 166627094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).