acetic acid;[4-[6-amino-8-(3-pyridin-3-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate

C26H27N5O5S — CID 24899353

IUPACacetic acid;[4-[6-amino-8-(3-pyridin-3-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
SMILESCC(=O)O.CS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N3CCCN=C32)cc1
InChIInChI=1S/C24H23N5O3S.C2H4O2/c1-33(30,31)32-21-10-8-19(9-11-21)24(22-27-13-4-14-29(22)23(25)28-24)20-7-2-5-17(15-20)18-6-3-12-26-16-18;1-2(3)4/h2-3,5-12,15-16H,4,13-14H2,1H3,(H2,25,28);1H3,(H,3,4)
InChIKeyPGQUGWMSUBHIBJ-UHFFFAOYSA-N
MW521.60 g/mol
LogP2.85
Rot. Bonds5

About acetic acid;[4-[6-amino-8-(3-pyridin-3-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate

acetic acid;[4-[6-amino-8-(3-pyridin-3-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate (PubChem CID 24899353) has the molecular formula C26H27N5O5S and a molecular weight of 521.60 g/mol. Its IUPAC name is acetic acid;[4-[6-amino-8-(3-pyridin-3-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Nameacetic acid;[4-[6-amino-8-(3-pyridin-3-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
PubChem CID24899353
Molecular FormulaC26H27N5O5S
Molecular Weight521.60 g/mol
Exact Mass521.17
IUPAC Nameacetic acid;[4-[6-amino-8-(3-pyridin-3-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
SMILESCC(=O)O.CS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N3CCCN=C32)cc1
InChIInChI=1S/C24H23N5O3S.C2H4O2/c1-33(30,31)32-21-10-8-19(9-11-21)24(22-27-13-4-14-29(22)23(25)28-24)20-7-2-5-17(15-20)18-6-3-12-26-16-18;1-2(3)4/h2-3,5-12,15-16H,4,13-14H2,1H3,(H2,25,28);1H3,(H,3,4)
InChIKeyPGQUGWMSUBHIBJ-UHFFFAOYSA-N
XLogP2.85
TPSA147.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.60
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(5-fluoro-3-pyridinyl)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate
CID 24899105
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-[(4S)-2-amino-1-methyl-5-oxo-4-(3-pyridin-3-ylphenyl)imidazol-4-yl]phenyl] methanesulfonate
CID 87682940
[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
4-[6-amino-8-(3-pyrimidin-5-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenol
CID 71032880
[4-[5-amino-7-[3-(3-methylphenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] trifluoromethanesulfonate
CID 143594445
[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-[5-amino-7-[3-(3-chlorophenyl)phenyl]-2,3-dihydroimidazo[1,2-c]imidazol-7-yl]phenyl] propane-2-sulfonate
CID 24897559
(8S)-8-[3-(4-fluoro-3-pyridinyl)phenyl]-8-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine
CID 59837908
acetic acid;3,3-difluoro-8-(4-methoxyphenyl)-8-[3-(5-methoxy-3-pyridinyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine
CID 24873270
(8R)-8-(3-bromophenyl)-8-(4-methoxyphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine
CID 129386819
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 acetic acid;[4-[6-amino-8-(3-pyridin-3-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?
The IUPAC name of 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) is acetic acid;[4-[6-amino-8-(3-pyridin-3-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate.
What is the SMILES notation for acetic acid;[4-[6-amino-8-(3-pyridin-3-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?
The canonical SMILES for acetic acid;[4-[6-amino-8-(3-pyridin-3-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate is CC(=O)O.CS(=O)(=O)Oc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)N3CCCN=C32)cc1.
What is the InChIKey of acetic acid;[4-[6-amino-8-(3-pyridin-3-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?
The InChIKey is PGQUGWMSUBHIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S.C2H4O2/c1-33(30,31)32-21-10-8-19(9-11-21)24(22-27-13-4-14-29(22)23(25)28-24)20-7-2-5-17(15-20)18-6-3-12-26-16-18;1-2(3)4/h2-3,5-12,15-16H,4,13-14H2,1H3,(H2,25,28);1H3,(H,3,4).
What are the key properties of acetic acid;[4-[6-amino-8-(3-pyridin-3-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate?
acetic acid;[4-[6-amino-8-(3-pyridin-3-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate has a molecular weight of 521.60 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[4-[6-amino-8-(3-pyridin-3-ylphenyl)-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-8-yl]phenyl] methanesulfonate is sourced from PubChem (CID 24899353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).