[4-[6-amino-5-(3-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]methanesulfinate

C18H16N3O3S- — CID 174667610

IUPAC[4-[6-amino-5-(3-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]methanesulfinate
SMILESCOc1cnccc1-c1cc(-c2ccc(CS(=O)[O-])cc2)cnc1N
InChIInChI=1S/C18H17N3O3S/c1-24-17-10-20-7-6-15(17)16-8-14(9-21-18(16)19)13-4-2-12(3-5-13)11-25(22)23/h2-10H,11H2,1H3,(H2,19,21)(H,22,23)/p-1
InChIKeyYVPZKWZLBXXEBE-UHFFFAOYSA-M
MW354.41 g/mol
LogP2.78
Rot. Bonds5

About [4-[6-amino-5-(3-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]methanesulfinate

[4-[6-amino-5-(3-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]methanesulfinate (PubChem CID 174667610) has the molecular formula C18H16N3O3S- and a molecular weight of 354.41 g/mol. Its IUPAC name is [4-[6-amino-5-(3-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[4-[6-amino-5-(3-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]methanesulfinate
PubChem CID174667610
Molecular FormulaC18H16N3O3S-
Molecular Weight354.41 g/mol
Exact Mass354.09
IUPAC Name[4-[6-amino-5-(3-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]methanesulfinate
SMILESCOc1cnccc1-c1cc(-c2ccc(CS(=O)[O-])cc2)cnc1N
InChIInChI=1S/C18H17N3O3S/c1-24-17-10-20-7-6-15(17)16-8-14(9-21-18(16)19)13-4-2-12(3-5-13)11-25(22)23/h2-10H,11H2,1H3,(H2,19,21)(H,22,23)/p-1
InChIKeyYVPZKWZLBXXEBE-UHFFFAOYSA-M
XLogP2.78
TPSA101.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

US9670161, 1 5-Fluoro-4-(4-fluoro-2-methoxyphenyl)-N-{4-[(methylsulfonyl)methyl]pyridin-2-yl}pyridin-2-amine
CID 73508010
N-[5-[2-amino-5-(4-piperazin-1-ylphenyl)-3-pyridinyl]-2-methoxyphenyl]propane-1-sulfonamide
CID 133053558
N~3~-[3-(5-Methoxypyridin-3-YL)benzyl]pyridine-2,3-diamine
CID 11500493
[3-Ethoxy-5-(3-fluoro-phenyl)-pyridin-2-yl]-(6-methyl-pyridin-2-yl)-amine
CID 11267265
(3-Benzyloxy-pyridin-2-yl)-(6-methyl-pyridin-2-yl)-amine
CID 11369816
3-(6-Methoxy-3-pyridyl)-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 44525560
5-(3-Fluoro-4-methylsulfonyl-phenyl)-3-(6-methoxy-3-pyridyl)pyridin-2-amine
CID 53311568
4-[6-amino-5-(6-methoxy-3-pyridyl)-3-pyridyl]-N,N-dimethyl-benzenesulfonamide
CID 53312065
4-[6-amino-5-(6-methoxy-3-pyridyl)-3-pyridyl]-N-methyl-benzenesulfonamide
CID 53312148
4-[6-amino-5-(6-methoxy-3-pyridyl)-3-pyridyl]-N-cyclopropyl-benzenesulfonamide
CID 67325548
3-(6-Methoxy-3-pyridyl)-5-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyridin-2-amine
CID 68305341
3-(6-Methoxy-3-pyridyl)-5-(4-morpholinosulfonylphenyl)pyridin-2-amine
CID 68305342

Frequently Asked Questions

What is the IUPAC name of [4-[6-amino-5-(3-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]methanesulfinate?
The IUPAC name of [4-[6-amino-5-(3-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]methanesulfinate (CID 174667610) is [4-[6-amino-5-(3-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]methanesulfinate.
What is the SMILES notation for [4-[6-amino-5-(3-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]methanesulfinate?
The canonical SMILES for [4-[6-amino-5-(3-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]methanesulfinate is COc1cnccc1-c1cc(-c2ccc(CS(=O)[O-])cc2)cnc1N.
What is the InChIKey of [4-[6-amino-5-(3-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]methanesulfinate?
The InChIKey is YVPZKWZLBXXEBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17N3O3S/c1-24-17-10-20-7-6-15(17)16-8-14(9-21-18(16)19)13-4-2-12(3-5-13)11-25(22)23/h2-10H,11H2,1H3,(H2,19,21)(H,22,23)/p-1.
What are the key properties of [4-[6-amino-5-(3-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]methanesulfinate?
[4-[6-amino-5-(3-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]methanesulfinate has a molecular weight of 354.41 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-(3-methoxy-4-pyridinyl)-3-pyridinyl]phenyl]methanesulfinate is sourced from PubChem (CID 174667610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).