2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

C28H24ClFIN9O — CID 59576946

IUPAC2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCc1nc(N2C[C@@H]3C(N(C)c4nc(-c5ccncc5F)cc(=O)n4C)[C@@H]3C2)n2nc(-c3ccccc3Cl)c(I)c2n1
InChIInChI=1S/C28H24ClFIN9O/c1-14-33-26-23(31)24(15-6-4-5-7-19(15)29)36-40(26)28(34-14)39-12-17-18(13-39)25(17)38(3)27-35-21(10-22(41)37(27)2)16-8-9-32-11-20(16)30/h4-11,17-18,25H,12-13H2,1-3H3/t17-,18+,25?
InChIKeyQMVGYLXHVHDXOA-OXUKXLDXSA-N
MW683.92 g/mol
LogP4.22
Rot. Bonds5

About 2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one

2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (PubChem CID 59576946) has the molecular formula C28H24ClFIN9O and a molecular weight of 683.92 g/mol. Its IUPAC name is 2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
PubChem CID59576946
Molecular FormulaC28H24ClFIN9O
Molecular Weight683.92 g/mol
Exact Mass683.08
IUPAC Name2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one
SMILESCc1nc(N2C[C@@H]3C(N(C)c4nc(-c5ccncc5F)cc(=O)n4C)[C@@H]3C2)n2nc(-c3ccccc3Cl)c(I)c2n1
InChIInChI=1S/C28H24ClFIN9O/c1-14-33-26-23(31)24(15-6-4-5-7-19(15)29)36-40(26)28(34-14)39-12-17-18(13-39)25(17)38(3)27-35-21(10-22(41)37(27)2)16-8-9-32-11-20(16)30/h4-11,17-18,25H,12-13H2,1-3H3/t17-,18+,25?
InChIKeyQMVGYLXHVHDXOA-OXUKXLDXSA-N
XLogP4.22
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.92
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one (CID 59576946) is 2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is Cc1nc(N2C[C@@H]3C(N(C)c4nc(-c5ccncc5F)cc(=O)n4C)[C@@H]3C2)n2nc(-c3ccccc3Cl)c(I)c2n1.
What is the InChIKey of 2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
The InChIKey is QMVGYLXHVHDXOA-OXUKXLDXSA-N. The full InChI is InChI=1S/C28H24ClFIN9O/c1-14-33-26-23(31)24(15-6-4-5-7-19(15)29)36-40(26)28(34-14)39-12-17-18(13-39)25(17)38(3)27-35-21(10-22(41)37(27)2)16-8-9-32-11-20(16)30/h4-11,17-18,25H,12-13H2,1-3H3/t17-,18+,25?.
What are the key properties of 2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one?
2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one has a molecular weight of 683.92 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,5S)-3-[7-(2-chlorophenyl)-8-iodo-2-methylpyrazolo[1,5-a][1,3,5]triazin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]-methylamino]-6-(3-fluoro-4-pyridinyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 59576946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).