2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane

C26H32N6O3 — CID 162046351

IUPAC2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
SMILESC.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2n(Cc3ccccc3)c(=O)ccn12
InChIInChI=1S/C25H28N6O3.CH4/c1-25(2,26)23(33)27-20(17-34-16-19-11-7-4-8-12-19)22-28-29-24-30(22)14-13-21(32)31(24)15-18-9-5-3-6-10-18;/h3-14,20H,15-17,26H2,1-2H3,(H,27,33);1H4/t20-;/m1./s1
InChIKeyYXYBSTXOTDYNNN-VEIFNGETSA-N
MW476.58 g/mol
LogP2.69
Rot. Bonds9

About 2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane

2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane (PubChem CID 162046351) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
PubChem CID162046351
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
SMILESC.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2n(Cc3ccccc3)c(=O)ccn12
InChIInChI=1S/C25H28N6O3.CH4/c1-25(2,26)23(33)27-20(17-34-16-19-11-7-4-8-12-19)22-28-29-24-30(22)14-13-21(32)31(24)15-18-9-5-3-6-10-18;/h3-14,20H,15-17,26H2,1-2H3,(H,27,33);1H4/t20-;/m1./s1
InChIKeyYXYBSTXOTDYNNN-VEIFNGETSA-N
XLogP2.69
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-2-methyl-N-[(1S)-2-phenylmethoxy-1-(8-phenylmethoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide;methane
CID 159226946
2-amino-N-[(1S)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 10068827
2-amino-N-[(1S)-1-(8-cyano-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 158119006
2-amino-2-methyl-N-[(1S)-1-(6-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 10044493
2-amino-2-methyl-N-[(1S)-1-(6-methylsulfanyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 70800627
2-amino-N-[(1S)-1-(5-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane
CID 159288015
2-amino-N-[(1S)-1-(6-bromo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 58784152
ethyl 3-[5-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]tetrazol-1-yl]propanoate;methane
CID 158830993
2-amino-2-methyl-N-[(1S)-1-(5-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]propanamide
CID 58783725
3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylic acid
CID 89441556
methyl 3-[3-[1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-5-benzylsulfanyl-1,2,4-triazol-4-yl]propanoate
CID 23563406
2-amino-N-[(1S)-1-(6-cyano-8-methoxy-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide
CID 58783900

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane?
The IUPAC name of 2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane (CID 162046351) is 2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane.
What is the SMILES notation for 2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane?
The canonical SMILES for 2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane is C.CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnc2n(Cc3ccccc3)c(=O)ccn12.
What is the InChIKey of 2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane?
The InChIKey is YXYBSTXOTDYNNN-VEIFNGETSA-N. The full InChI is InChI=1S/C25H28N6O3.CH4/c1-25(2,26)23(33)27-20(17-34-16-19-11-7-4-8-12-19)22-28-29-24-30(22)14-13-21(32)31(24)15-18-9-5-3-6-10-18;/h3-14,20H,15-17,26H2,1-2H3,(H,27,33);1H4/t20-;/m1./s1.
What are the key properties of 2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane?
2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane has a molecular weight of 476.58 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(8-benzyl-7-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-2-phenylmethoxyethyl]-2-methylpropanamide;methane is sourced from PubChem (CID 162046351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).