5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C24H22F2N8O2 — CID 170199914

IUPAC5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCn1ccnc1Cn1nc2c(-c3cc(CO)nc(C(C)(F)F)c3)c(-c3ccccc3)nc(N)n2c1=O
InChIInChI=1S/C24H22F2N8O2/c1-24(25,26)17-11-15(10-16(13-35)29-17)19-20(14-6-4-3-5-7-14)30-22(27)34-21(19)31-33(23(34)36)12-18-28-8-9-32(18)2/h3-11,35H,12-13H2,1-2H3,(H2,27,30)
InChIKeyVCKQROBANWPSRS-UHFFFAOYSA-N
MW492.49 g/mol
LogP2.59
Rot. Bonds6

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

5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 170199914) has the molecular formula C24H22F2N8O2 and a molecular weight of 492.49 g/mol. Its IUPAC name is 5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID170199914
Molecular FormulaC24H22F2N8O2
Molecular Weight492.49 g/mol
Exact Mass492.18
IUPAC Name5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCn1ccnc1Cn1nc2c(-c3cc(CO)nc(C(C)(F)F)c3)c(-c3ccccc3)nc(N)n2c1=O
InChIInChI=1S/C24H22F2N8O2/c1-24(25,26)17-11-15(10-16(13-35)29-17)19-20(14-6-4-3-5-7-14)30-22(27)34-21(19)31-33(23(34)36)12-18-28-8-9-32(18)2/h3-11,35H,12-13H2,1-2H3,(H2,27,30)
InChIKeyVCKQROBANWPSRS-UHFFFAOYSA-N
XLogP2.59
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 170199914) is 5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cn1ccnc1Cn1nc2c(-c3cc(CO)nc(C(C)(F)F)c3)c(-c3ccccc3)nc(N)n2c1=O.
What is the InChIKey of 5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is VCKQROBANWPSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N8O2/c1-24(25,26)17-11-15(10-16(13-35)29-17)19-20(14-6-4-3-5-7-14)30-22(27)34-21(19)31-33(23(34)36)12-18-28-8-9-32(18)2/h3-11,35H,12-13H2,1-2H3,(H2,27,30).
What are the key properties of 5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 492.49 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[2-(1,1-difluoroethyl)-6-(hydroxymethyl)-4-pyridinyl]-2-[(1-methylimidazol-2-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 170199914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).