[3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate

C24H21ClFN5O3S — CID 24899869

IUPAC[3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(C2(c3cccc(-c4cc(Cl)cnc4F)c3)N=C(N)N3CCCN=C32)c1
InChIInChI=1S/C24H21ClFN5O3S/c1-35(32,33)34-19-8-3-7-17(12-19)24(22-28-9-4-10-31(22)23(27)30-24)16-6-2-5-15(11-16)20-13-18(25)14-29-21(20)26/h2-3,5-8,11-14H,4,9-10H2,1H3,(H2,27,30)
InChIKeyNGHJFICTEJYDTQ-UHFFFAOYSA-N
MW513.98 g/mol
LogP3.56
Rot. Bonds5

About [3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate

[3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate (PubChem CID 24899869) has the molecular formula C24H21ClFN5O3S and a molecular weight of 513.98 g/mol. Its IUPAC name is [3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
PubChem CID24899869
Molecular FormulaC24H21ClFN5O3S
Molecular Weight513.98 g/mol
Exact Mass513.10
IUPAC Name[3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1cccc(C2(c3cccc(-c4cc(Cl)cnc4F)c3)N=C(N)N3CCCN=C32)c1
InChIInChI=1S/C24H21ClFN5O3S/c1-35(32,33)34-19-8-3-7-17(12-19)24(22-28-9-4-10-31(22)23(27)30-24)16-6-2-5-15(11-16)20-13-18(25)14-29-21(20)26/h2-3,5-8,11-14H,4,9-10H2,1H3,(H2,27,30)
InChIKeyNGHJFICTEJYDTQ-UHFFFAOYSA-N
XLogP3.56
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.98
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?
The IUPAC name of [3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate (CID 24899869) is [3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate.
What is the SMILES notation for [3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?
The canonical SMILES for [3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate is CS(=O)(=O)Oc1cccc(C2(c3cccc(-c4cc(Cl)cnc4F)c3)N=C(N)N3CCCN=C32)c1.
What is the InChIKey of [3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?
The InChIKey is NGHJFICTEJYDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O3S/c1-35(32,33)34-19-8-3-7-17(12-19)24(22-28-9-4-10-31(22)23(27)30-24)16-6-2-5-15(11-16)20-13-18(25)14-29-21(20)26/h2-3,5-8,11-14H,4,9-10H2,1H3,(H2,27,30).
What are the key properties of [3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?
[3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate has a molecular weight of 513.98 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-amino-8-[3-(5-chloro-2-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24899869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).