[4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate

C28H27F3N4O3S — CID 24900358

IUPAC[4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccc(C(F)(F)F)c4)c3)N=C(N)N3CCCN=C32)cc1
InChIInChI=1S/C28H27F3N4O3S/c1-2-16-39(36,37)38-24-12-10-21(11-13-24)27(25-33-14-5-15-35(25)26(32)34-27)22-8-3-6-19(17-22)20-7-4-9-23(18-20)28(29,30)31/h3-4,6-13,17-18H,2,5,14-16H2,1H3,(H2,32,34)
InChIKeyKPDQFAQJVQQCST-UHFFFAOYSA-N
MW556.61 g/mol
LogP5.17
Rot. Bonds7

About [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate

[4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate (PubChem CID 24900358) has the molecular formula C28H27F3N4O3S and a molecular weight of 556.61 g/mol. Its IUPAC name is [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate
PubChem CID24900358
Molecular FormulaC28H27F3N4O3S
Molecular Weight556.61 g/mol
Exact Mass556.18
IUPAC Name[4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccc(C(F)(F)F)c4)c3)N=C(N)N3CCCN=C32)cc1
InChIInChI=1S/C28H27F3N4O3S/c1-2-16-39(36,37)38-24-12-10-21(11-13-24)27(25-33-14-5-15-35(25)26(32)34-27)22-8-3-6-19(17-22)20-7-4-9-23(18-20)28(29,30)31/h3-4,6-13,17-18H,2,5,14-16H2,1H3,(H2,32,34)
InChIKeyKPDQFAQJVQQCST-UHFFFAOYSA-N
XLogP5.17
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate?
The IUPAC name of [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate (CID 24900358) is [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate.
What is the SMILES notation for [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate?
The canonical SMILES for [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccc(C(F)(F)F)c4)c3)N=C(N)N3CCCN=C32)cc1.
What is the InChIKey of [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate?
The InChIKey is KPDQFAQJVQQCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3S/c1-2-16-39(36,37)38-24-12-10-21(11-13-24)27(25-33-14-5-15-35(25)26(32)34-27)22-8-3-6-19(17-22)20-7-4-9-23(18-20)28(29,30)31/h3-4,6-13,17-18H,2,5,14-16H2,1H3,(H2,32,34).
What are the key properties of [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate?
[4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate has a molecular weight of 556.61 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-8-[3-[3-(trifluoromethyl)phenyl]phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate is sourced from PubChem (CID 24900358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).