5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C24H22FN7O3 — CID 156863843

IUPAC5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4nc(C)oc4C)nc23)cc(CO)n1
InChIInChI=1S/C24H22FN7O3/c1-12-8-16(9-18(11-33)27-12)20-21(15-4-6-17(25)7-5-15)29-23(26)32-22(20)30-31(24(32)34)10-19-13(2)35-14(3)28-19/h4-9,33H,10-11H2,1-3H3,(H2,26,29)
InChIKeyCMOFIUQZOOGQBR-UHFFFAOYSA-N
MW475.48 g/mol
LogP2.80
Rot. Bonds5

About 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863843) has the molecular formula C24H22FN7O3 and a molecular weight of 475.48 g/mol. Its IUPAC name is 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863843
Molecular FormulaC24H22FN7O3
Molecular Weight475.48 g/mol
Exact Mass475.18
IUPAC Name5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4nc(C)oc4C)nc23)cc(CO)n1
InChIInChI=1S/C24H22FN7O3/c1-12-8-16(9-18(11-33)27-12)20-21(15-4-6-17(25)7-5-15)29-23(26)32-22(20)30-31(24(32)34)10-19-13(2)35-14(3)28-19/h4-9,33H,10-11H2,1-3H3,(H2,26,29)
InChIKeyCMOFIUQZOOGQBR-UHFFFAOYSA-N
XLogP2.80
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863843) is 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(Cc4nc(C)oc4C)nc23)cc(CO)n1.
What is the InChIKey of 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is CMOFIUQZOOGQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O3/c1-12-8-16(9-18(11-33)27-12)20-21(15-4-6-17(25)7-5-15)29-23(26)32-22(20)30-31(24(32)34)10-19-13(2)35-14(3)28-19/h4-9,33H,10-11H2,1-3H3,(H2,26,29).
What are the key properties of 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 475.48 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2,5-dimethyl-1,3-oxazol-4-yl)methyl]-7-(4-fluorophenyl)-8-[2-(hydroxymethyl)-6-methyl-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).