N-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline

C36H32N6 — CID 122393685

IUPACN-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline
SMILESc1ccc(CCNc2ccc(-c3nnc(-c4ccccn4)nc3-c3ccc(NCCc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H32N6/c1-3-9-27(10-4-1)22-25-37-31-18-14-29(15-19-31)34-35(41-42-36(40-34)33-13-7-8-24-39-33)30-16-20-32(21-17-30)38-26-23-28-11-5-2-6-12-28/h1-21,24,37-38H,22-23,25-26H2
InChIKeySCBUBCVSLYWXTP-UHFFFAOYSA-N
MW548.69 g/mol
LogP7.58
Rot. Bonds11

About N-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline

N-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline (PubChem CID 122393685) has the molecular formula C36H32N6 and a molecular weight of 548.69 g/mol. Its IUPAC name is N-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline.

Molecular Properties

Compound NameN-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline
PubChem CID122393685
Molecular FormulaC36H32N6
Molecular Weight548.69 g/mol
Exact Mass548.27
IUPAC NameN-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline
SMILESc1ccc(CCNc2ccc(-c3nnc(-c4ccccn4)nc3-c3ccc(NCCc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H32N6/c1-3-9-27(10-4-1)22-25-37-31-18-14-29(15-19-31)34-35(41-42-36(40-34)33-13-7-8-24-39-33)30-16-20-32(21-17-30)38-26-23-28-11-5-2-6-12-28/h1-21,24,37-38H,22-23,25-26H2
InChIKeySCBUBCVSLYWXTP-UHFFFAOYSA-N
XLogP7.58
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylbutyl)-4-[6-[4-(3-methylbutylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline
CID 122393679
N-(2-phenylethyl)-2,6-dipyridin-2-ylpyrimidin-4-amine
CID 4050048
5-(3-phenylpropylsulfanyl)-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
CID 22118815
5-chloro-6-phenyl-3-pyridin-2-yl-1,2,4-triazine
CID 14642993
N-(3,4-difluorophenyl)-6-phenyl-3-pyridin-2-yl-1,2,4-triazin-5-amine
CID 146048292
3-[[6-(2-phenylethylamino)-2-pyridin-2-ylpyrimidin-4-yl]amino]propanoic acid
CID 56963655
5-methoxy-6-phenyl-3-pyridin-2-yl-1,2,4-triazine
CID 6405145
ethane;N-(2-phenylethyl)aniline
CID 91194556
1-N-ethyl-4-N-(2-phenylethyl)benzene-1,4-diamine
CID 83962401
6-phenyl-3-pyridin-2-yl-N-(2,3,4,5-tetrafluorophenyl)-1,2,4-triazin-5-amine
CID 146048319
5-methoxy-3-pyridin-2-yl-6-[4-(trifluoromethyl)phenyl]-1,2,4-triazine
CID 22118823
4-pentyl-N-(2-phenylethyl)aniline
CID 29284918

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline?
The IUPAC name of N-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline (CID 122393685) is N-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline.
What is the SMILES notation for N-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline?
The canonical SMILES for N-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline is c1ccc(CCNc2ccc(-c3nnc(-c4ccccn4)nc3-c3ccc(NCCc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of N-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline?
The InChIKey is SCBUBCVSLYWXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6/c1-3-9-27(10-4-1)22-25-37-31-18-14-29(15-19-31)34-35(41-42-36(40-34)33-13-7-8-24-39-33)30-16-20-32(21-17-30)38-26-23-28-11-5-2-6-12-28/h1-21,24,37-38H,22-23,25-26H2.
What are the key properties of N-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline?
N-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline has a molecular weight of 548.69 g/mol, XLogP of 7.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-4-[6-[4-(2-phenylethylamino)phenyl]-3-pyridin-2-yl-1,2,4-triazin-5-yl]aniline is sourced from PubChem (CID 122393685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).