4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine

C25H26N8O — CID 123943157

IUPAC4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILES[H]/N=C(\c1ccccc1)C(/C(C)=N/[H])c1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12
InChIInChI=1S/C25H26N8O/c1-16(26)22(23(27)17-5-3-2-4-6-17)24-32-31-21-15-18(8-12-33(21)24)20-7-11-28-25(30-20)29-19-9-13-34-14-10-19/h2-8,11-12,15,19,22,26-27H,9-10,13-14H2,1H3,(H,28,29,30)/b26-16+,27-23+
InChIKeyWXGWVBLPCISODO-HKGWMZNFSA-N
MW454.54 g/mol
LogP3.97
Rot. Bonds7

About 4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine

4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (PubChem CID 123943157) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
PubChem CID123943157
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
SMILES[H]/N=C(\c1ccccc1)C(/C(C)=N/[H])c1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12
InChIInChI=1S/C25H26N8O/c1-16(26)22(23(27)17-5-3-2-4-6-17)24-32-31-21-15-18(8-12-33(21)24)20-7-11-28-25(30-20)29-19-9-13-34-14-10-19/h2-8,11-12,15,19,22,26-27H,9-10,13-14H2,1H3,(H,28,29,30)/b26-16+,27-23+
InChIKeyWXGWVBLPCISODO-HKGWMZNFSA-N
XLogP3.97
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine with MolForge

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Related Compounds

N-(oxan-4-yl)-4-[3-(1-phenylethyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]pyrimidin-2-amine
CID 118216625
4-[3-[1-(4-chlorophenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216980
(3S)-3-(4-methoxyphenyl)-2-methyl-3-[7-[2-(oxan-4-ylamino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propan-1-ol
CID 134217086
4-[3-(3-chlorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216781
4-[3-[(2-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216698
4-[3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216693
4-[3-[(4-chlorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216277
4-[3-[(3-chloro-2-pyridinyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216858
4-[3-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methoxyphenyl)-2-methylpropyl]-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 141456479
4-[3-(2-chloro-4-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine
CID 118216764
1-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethyl]-4-[2-(oxan-4-ylamino)pyrimidin-4-yl]pyridin-2-one
CID 71727469
cyclohexyl-[7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methanol
CID 123632329

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine (CID 123943157) is 4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is [H]/N=C(\c1ccccc1)C(/C(C)=N/[H])c1nnc2cc(-c3ccnc(NC4CCOCC4)n3)ccn12.
What is the InChIKey of 4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
The InChIKey is WXGWVBLPCISODO-HKGWMZNFSA-N. The full InChI is InChI=1S/C25H26N8O/c1-16(26)22(23(27)17-5-3-2-4-6-17)24-32-31-21-15-18(8-12-33(21)24)20-7-11-28-25(30-20)29-19-9-13-34-14-10-19/h2-8,11-12,15,19,22,26-27H,9-10,13-14H2,1H3,(H,28,29,30)/b26-16+,27-23+.
What are the key properties of 4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine?
4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine has a molecular weight of 454.54 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-diimino-1-phenylbutan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-N-(oxan-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 123943157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).