4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate

C37H32F2N12O4S — CID 159720415

IUPAC4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate
SMILESCc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(O)cc3)c2n1.Cc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(OS(C)(=O)=O)cc3)c2n1
InChIInChI=1S/C19H17FN6O3S.C18H15FN6O/c1-11-23-17(21)16-19(24-11)26(18(25-16)13-7-14(20)9-22-8-13)10-12-3-5-15(6-4-12)29-30(2,27)28;1-10-22-16(20)15-18(23-10)25(9-11-2-4-14(26)5-3-11)17(24-15)12-6-13(19)8-21-7-12/h3-9H,10H2,1-2H3,(H2,21,23,24);2-8,26H,9H2,1H3,(H2,20,22,23)
InChIKeyMZYQJJHTNSJGQG-UHFFFAOYSA-N
MW778.81 g/mol
LogP4.98
Rot. Bonds8

About 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate

4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate (PubChem CID 159720415) has the molecular formula C37H32F2N12O4S and a molecular weight of 778.81 g/mol. Its IUPAC name is 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate
PubChem CID159720415
Molecular FormulaC37H32F2N12O4S
Molecular Weight778.81 g/mol
Exact Mass778.24
IUPAC Name4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate
SMILESCc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(O)cc3)c2n1.Cc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(OS(C)(=O)=O)cc3)c2n1
InChIInChI=1S/C19H17FN6O3S.C18H15FN6O/c1-11-23-17(21)16-19(24-11)26(18(25-16)13-7-14(20)9-22-8-13)10-12-3-5-15(6-4-12)29-30(2,27)28;1-10-22-16(20)15-18(23-10)25(9-11-2-4-14(26)5-3-11)17(24-15)12-6-13(19)8-21-7-12/h3-9H,10H2,1-2H3,(H2,21,23,24);2-8,26H,9H2,1H3,(H2,20,22,23)
InChIKeyMZYQJJHTNSJGQG-UHFFFAOYSA-N
XLogP4.98
TPSA228.62 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.81
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

US10703755, Example 404
CID 132076836
US10703755, Example 342
CID 132076837
US11420970, Example 239
CID 156073471
4-[2-[[2-(Pyridin-3-ylmethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117082814
4-[2-[[2-(4-Pyridin-2-ylpiperazin-1-yl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
CID 117091628
4-[[4-[[7-[(4-Fluorophenyl)methyl]purin-8-yl]amino]piperidin-1-yl]methyl]phenol
CID 19785252
3-Fluoro-4-[2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]ethyl]phenol
CID 46214371
4-[2-[[2-(5-Fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 46215177
4-[2-[[9-Propan-2-yl-2-[5-(trifluoromethyl)pyridin-3-yl]purin-6-yl]amino]ethyl]phenol
CID 46215699
4-[2-[[2-(6-Fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 46216050
4-[2-[[2-(2-Fluoro-3-pyridinyl)-9-propan-2-ylpurin-6-yl]amino]ethyl]phenol
CID 46216213
4-(2-(5-(5-fluoropyridin-3-yl)-3-isopropyl-3H-imidazo[4,5-b]pyridin-7-ylamino)ethyl)phenol
CID 46216215

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate?
The IUPAC name of 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate (CID 159720415) is 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate.
What is the SMILES notation for 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate?
The canonical SMILES for 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate is Cc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(O)cc3)c2n1.Cc1nc(N)c2nc(-c3cncc(F)c3)n(Cc3ccc(OS(C)(=O)=O)cc3)c2n1.
What is the InChIKey of 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate?
The InChIKey is MZYQJJHTNSJGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O3S.C18H15FN6O/c1-11-23-17(21)16-19(24-11)26(18(25-16)13-7-14(20)9-22-8-13)10-12-3-5-15(6-4-12)29-30(2,27)28;1-10-22-16(20)15-18(23-10)25(9-11-2-4-14(26)5-3-11)17(24-15)12-6-13(19)8-21-7-12/h3-9H,10H2,1-2H3,(H2,21,23,24);2-8,26H,9H2,1H3,(H2,20,22,23).
What are the key properties of 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate?
4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate has a molecular weight of 778.81 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenol;[4-[[6-amino-8-(5-fluoro-3-pyridinyl)-2-methylpurin-9-yl]methyl]phenyl] methanesulfonate is sourced from PubChem (CID 159720415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).