N-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine

C21H19N3O2S — CID 58235205

IUPACN-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine
SMILESCNc1ccc(C#Cc2c(-c3ccc(S(C)(=O)=O)cc3)ccnc2C)cn1
InChIInChI=1S/C21H19N3O2S/c1-15-19(10-4-16-5-11-21(22-2)24-14-16)20(12-13-23-15)17-6-8-18(9-7-17)27(3,25)26/h5-9,11-14H,1-3H3,(H,22,24)
InChIKeyLCVDFKDYWNKZHH-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.30
Rot. Bonds3

About N-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine

N-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine (PubChem CID 58235205) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is N-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine.

Molecular Properties

Compound NameN-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine
PubChem CID58235205
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC NameN-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine
SMILESCNc1ccc(C#Cc2c(-c3ccc(S(C)(=O)=O)cc3)ccnc2C)cn1
InChIInChI=1S/C21H19N3O2S/c1-15-19(10-4-16-5-11-21(22-2)24-14-16)20(12-13-23-15)17-6-8-18(9-7-17)27(3,25)26/h5-9,11-14H,1-3H3,(H,22,24)
InChIKeyLCVDFKDYWNKZHH-UHFFFAOYSA-N
XLogP3.30
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine?
The IUPAC name of N-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine (CID 58235205) is N-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine.
What is the SMILES notation for N-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine?
The canonical SMILES for N-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine is CNc1ccc(C#Cc2c(-c3ccc(S(C)(=O)=O)cc3)ccnc2C)cn1.
What is the InChIKey of N-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine?
The InChIKey is LCVDFKDYWNKZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-15-19(10-4-16-5-11-21(22-2)24-14-16)20(12-13-23-15)17-6-8-18(9-7-17)27(3,25)26/h5-9,11-14H,1-3H3,(H,22,24).
What are the key properties of N-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine?
N-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine has a molecular weight of 377.47 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[2-[2-methyl-4-(4-methylsulfonylphenyl)-3-pyridinyl]ethynyl]pyridin-2-amine is sourced from PubChem (CID 58235205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).