6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine

C34H35N9O — CID 71484613

IUPAC6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)CNc1nc(NCC(C)C)nc(-c2cn(-c3cccc(-c4nc(-c5ccccc5)c(-c5ccccc5)o4)c3)nn2)n1
InChIInChI=1S/C34H35N9O/c1-22(2)19-35-33-38-31(39-34(40-33)36-20-23(3)4)28-21-43(42-41-28)27-17-11-16-26(18-27)32-37-29(24-12-7-5-8-13-24)30(44-32)25-14-9-6-10-15-25/h5-18,21-23H,19-20H2,1-4H3,(H2,35,36,38,39,40)
InChIKeyTXUPVFFCOYFTDH-UHFFFAOYSA-N
MW585.72 g/mol
LogP7.24
Rot. Bonds11

About 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine

6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine (PubChem CID 71484613) has the molecular formula C34H35N9O and a molecular weight of 585.72 g/mol. Its IUPAC name is 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine
PubChem CID71484613
Molecular FormulaC34H35N9O
Molecular Weight585.72 g/mol
Exact Mass585.30
IUPAC Name6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine
SMILESCC(C)CNc1nc(NCC(C)C)nc(-c2cn(-c3cccc(-c4nc(-c5ccccc5)c(-c5ccccc5)o4)c3)nn2)n1
InChIInChI=1S/C34H35N9O/c1-22(2)19-35-33-38-31(39-34(40-33)36-20-23(3)4)28-21-43(42-41-28)27-17-11-16-26(18-27)32-37-29(24-12-7-5-8-13-24)30(44-32)25-14-9-6-10-15-25/h5-18,21-23H,19-20H2,1-4H3,(H2,35,36,38,39,40)
InChIKeyTXUPVFFCOYFTDH-UHFFFAOYSA-N
XLogP7.24
TPSA119.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.72
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

6-cyclopropyl-N-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 165414922
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-oxazol-5-yl]-N-pyrimidin-4-ylpyrimidin-2-amine
CID 155540794
6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 155510814
6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 155511434
6-[1-[3-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(2-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 155526320
6-[1-[4-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine
CID 155547676
6-[1-[4-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine
CID 155565151
6-[1-[4-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 155543311
6-[1-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]triazol-4-yl]-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine
CID 71244268
6-[1-[4-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine
CID 155512544
6-[1-[2-[4,5-bis(4-fluorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 155515073
6-[1-[2-[4,5-bis(4-chlorophenyl)-1,3-oxazol-2-yl]phenyl]triazol-4-yl]-2-N,4-N-bis(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 155523386

Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine (CID 71484613) is 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine is CC(C)CNc1nc(NCC(C)C)nc(-c2cn(-c3cccc(-c4nc(-c5ccccc5)c(-c5ccccc5)o4)c3)nn2)n1.
What is the InChIKey of 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is TXUPVFFCOYFTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N9O/c1-22(2)19-35-33-38-31(39-34(40-33)36-20-23(3)4)28-21-43(42-41-28)27-17-11-16-26(18-27)32-37-29(24-12-7-5-8-13-24)30(44-32)25-14-9-6-10-15-25/h5-18,21-23H,19-20H2,1-4H3,(H2,35,36,38,39,40).
What are the key properties of 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine?
6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 585.72 g/mol, XLogP of 7.24, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]triazol-4-yl]-2-N,4-N-bis(2-methylpropyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 71484613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).