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

C28H30N4O4S — CID 24900118

IUPAC[4-[6-amino-8-[3-(3-methoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccc(OC)c4)c3)N=C(N)N3CCCN=C32)cc1
InChIInChI=1S/C28H30N4O4S/c1-3-17-37(33,34)36-24-13-11-22(12-14-24)28(26-30-15-6-16-32(26)27(29)31-28)23-9-4-7-20(18-23)21-8-5-10-25(19-21)35-2/h4-5,7-14,18-19H,3,6,15-17H2,1-2H3,(H2,29,31)
InChIKeyOWGHALBHAKKGHS-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.16
Rot. Bonds8

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

[4-[6-amino-8-[3-(3-methoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate (PubChem CID 24900118) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is [4-[6-amino-8-[3-(3-methoxyphenyl)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-methoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate
PubChem CID24900118
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name[4-[6-amino-8-[3-(3-methoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccc(OC)c4)c3)N=C(N)N3CCCN=C32)cc1
InChIInChI=1S/C28H30N4O4S/c1-3-17-37(33,34)36-24-13-11-22(12-14-24)28(26-30-15-6-16-32(26)27(29)31-28)23-9-4-7-20(18-23)21-8-5-10-25(19-21)35-2/h4-5,7-14,18-19H,3,6,15-17H2,1-2H3,(H2,29,31)
InChIKeyOWGHALBHAKKGHS-UHFFFAOYSA-N
XLogP4.16
TPSA106.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.16
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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Related Compounds

acetic acid;[4-[6-amino-8-[3-(3-ethoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
CID 24899610
[4-[6-amino-8-[2-chloro-3-(3-chlorophenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate
CID 87779494
acetic acid;[4-[6-amino-8-(3-pyridin-3-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
CID 24899353
(8R)-8-(3-bromophenyl)-8-(4-methoxyphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine
CID 129386819
[4-[2-amino-4-[3-(5-methoxy-3-pyridinyl)phenyl]-1-methyl-5-oxoimidazol-4-yl]phenyl] propane-1-sulfonate;hydrochloride
CID 87682247
[4-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate
CID 24897559
acetic acid;[4-[6-amino-8-[3-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
CID 24899105
[4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate
CID 143594445
8-[3-[(4-methoxyphenyl)methyl]phenyl]-8-phenyl-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine
CID 11618427
[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
4-[6-amino-8-(3-pyrimidin-5-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenol
CID 71032880
8-[3-(2-fluoro-3-methoxyphenyl)phenyl]-8-pyridin-4-yl-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine
CID 24989869

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-8-[3-(3-methoxyphenyl)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-methoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate (CID 24900118) is [4-[6-amino-8-[3-(3-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccc(OC)c4)c3)N=C(N)N3CCCN=C32)cc1.
What is the InChIKey of [4-[6-amino-8-[3-(3-methoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate?
The InChIKey is OWGHALBHAKKGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-3-17-37(33,34)36-24-13-11-22(12-14-24)28(26-30-15-6-16-32(26)27(29)31-28)23-9-4-7-20(18-23)21-8-5-10-25(19-21)35-2/h4-5,7-14,18-19H,3,6,15-17H2,1-2H3,(H2,29,31).
What are the key properties of [4-[6-amino-8-[3-(3-methoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate?
[4-[6-amino-8-[3-(3-methoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate has a molecular weight of 518.64 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-8-[3-(3-methoxyphenyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] propane-1-sulfonate is sourced from PubChem (CID 24900118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).