[3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate

C29H24FN5O4S — CID 87747753

IUPAC[3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate
SMILESCN1C(=O)C(c2cccc(OS(=O)(=O)c3ccc4c(c3)CCC4)c2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIInChI=1S/C29H24FN5O4S/c1-35-27(36)29(34-28(35)31,22-9-11-26(30)25(14-22)20-15-32-17-33-16-20)21-6-3-7-23(13-21)39-40(37,38)24-10-8-18-4-2-5-19(18)12-24/h3,6-17H,2,4-5H2,1H3,(H2,31,34)
InChIKeyVSUWRSDYTLZTAY-UHFFFAOYSA-N
MW557.61 g/mol
LogP3.57
Rot. Bonds6

About [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate

[3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate (PubChem CID 87747753) has the molecular formula C29H24FN5O4S and a molecular weight of 557.61 g/mol. Its IUPAC name is [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate.

Molecular Properties

Compound Name[3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate
PubChem CID87747753
Molecular FormulaC29H24FN5O4S
Molecular Weight557.61 g/mol
Exact Mass557.15
IUPAC Name[3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate
SMILESCN1C(=O)C(c2cccc(OS(=O)(=O)c3ccc4c(c3)CCC4)c2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N
InChIInChI=1S/C29H24FN5O4S/c1-35-27(36)29(34-28(35)31,22-9-11-26(30)25(14-22)20-15-32-17-33-16-20)21-6-3-7-23(13-21)39-40(37,38)24-10-8-18-4-2-5-19(18)12-24/h3,6-17H,2,4-5H2,1H3,(H2,31,34)
InChIKeyVSUWRSDYTLZTAY-UHFFFAOYSA-N
XLogP3.57
TPSA127.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate?
The IUPAC name of [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate (CID 87747753) is [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate.
What is the SMILES notation for [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate?
The canonical SMILES for [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate is CN1C(=O)C(c2cccc(OS(=O)(=O)c3ccc4c(c3)CCC4)c2)(c2ccc(F)c(-c3cncnc3)c2)N=C1N.
What is the InChIKey of [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate?
The InChIKey is VSUWRSDYTLZTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN5O4S/c1-35-27(36)29(34-28(35)31,22-9-11-26(30)25(14-22)20-15-32-17-33-16-20)21-6-3-7-23(13-21)39-40(37,38)24-10-8-18-4-2-5-19(18)12-24/h3,6-17H,2,4-5H2,1H3,(H2,31,34).
What are the key properties of [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate?
[3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate has a molecular weight of 557.61 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-4-(4-fluoro-3-pyrimidin-5-ylphenyl)-1-methyl-5-oxoimidazol-4-yl]phenyl] 2,3-dihydro-1H-indene-5-sulfonate is sourced from PubChem (CID 87747753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).