5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C25H21N7O2 — CID 166760514

IUPAC5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ocnc1Cn1nc2c(-c3cc(C)c4[nH]ccc4c3)c(-c3ccccc3)nc(N)n2c1=O
InChIInChI=1S/C25H21N7O2/c1-14-10-18(11-17-8-9-27-21(14)17)20-22(16-6-4-3-5-7-16)29-24(26)32-23(20)30-31(25(32)33)12-19-15(2)34-13-28-19/h3-11,13,27H,12H2,1-2H3,(H2,26,29)
InChIKeyIQKYEVCSRKBURH-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.94
Rot. Bonds4

About 5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 166760514) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID166760514
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ocnc1Cn1nc2c(-c3cc(C)c4[nH]ccc4c3)c(-c3ccccc3)nc(N)n2c1=O
InChIInChI=1S/C25H21N7O2/c1-14-10-18(11-17-8-9-27-21(14)17)20-22(16-6-4-3-5-7-16)29-24(26)32-23(20)30-31(25(32)33)12-19-15(2)34-13-28-19/h3-11,13,27H,12H2,1-2H3,(H2,26,29)
InChIKeyIQKYEVCSRKBURH-UHFFFAOYSA-N
XLogP3.94
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Related Compounds

5-amino-8-bromo-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863697
5-amino-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863703
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863921
5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863829
CID 174062172
CID 174062172
5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863946
5-amino-8-(1,5-dimethyl-6-oxo-3-pyridinyl)-7-[(3E)-hexa-1,3,5-trien-3-yl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863675
5-amino-8-[2-(hydroxymethyl)-6-methoxy-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-(2,3,4,5,6-pentadeuteriophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863898
5-amino-2-[(3,5-difluoro-2-pyridinyl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863708
5-amino-2-[(3-methyl-4-oxo-1H-azet-2-yl)methyl]-8-(6-oxo-1H-pyridin-3-yl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 166768979
5-amino-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864060
5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-(1-hydroxy-2,6-dimethylpyridin-1-ium-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 166760071

Frequently Asked Questions

What is the IUPAC name of 5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 166760514) is 5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1ocnc1Cn1nc2c(-c3cc(C)c4[nH]ccc4c3)c(-c3ccccc3)nc(N)n2c1=O.
What is the InChIKey of 5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is IQKYEVCSRKBURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-14-10-18(11-17-8-9-27-21(14)17)20-22(16-6-4-3-5-7-16)29-24(26)32-23(20)30-31(25(32)33)12-19-15(2)34-13-28-19/h3-11,13,27H,12H2,1-2H3,(H2,26,29).
What are the key properties of 5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 451.49 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-(7-methyl-1H-indol-5-yl)-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 166760514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).