4-methoxy-3-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C19H22N6O3S — CID 71800212

IUPAC4-methoxy-3-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2cc(Nc3ccccn3)ncn2)cc1C
InChIInChI=1S/C19H22N6O3S/c1-14-11-15(6-7-16(14)28-2)29(26,27)24-10-9-21-18-12-19(23-13-22-18)25-17-5-3-4-8-20-17/h3-8,11-13,24H,9-10H2,1-2H3,(H2,20,21,22,23,25)
InChIKeyJANRRUHDXIVZOB-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.32
Rot. Bonds9

About 4-methoxy-3-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

4-methoxy-3-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 71800212) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-methoxy-3-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID71800212
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name4-methoxy-3-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCNc2cc(Nc3ccccn3)ncn2)cc1C
InChIInChI=1S/C19H22N6O3S/c1-14-11-15(6-7-16(14)28-2)29(26,27)24-10-9-21-18-12-19(23-13-22-18)25-17-5-3-4-8-20-17/h3-8,11-13,24H,9-10H2,1-2H3,(H2,20,21,22,23,25)
InChIKeyJANRRUHDXIVZOB-UHFFFAOYSA-N
XLogP2.32
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-({4-[(5-Methoxy-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 25138033
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
1-(4-Methoxyphenyl)sulfonyl-4-[3-(trifluoromethyl)pyridin-2-yl]piperazine
CID 1484980
N-(4-ethyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 2812532
6-[2-(4-Methoxyphenyl)ethylamino]pyridine-3-sulfonamide
CID 9405815
3-{2-Methoxy-6-[2-(4-methoxy-phenyl)-ethylamino]-pyrimidin-4-yl}-benzenesulfonamide
CID 11502516
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-pyridin-4-ylpyrimidin-4-amine
CID 11667189
4-(4-(4-Methoxyphenyl)pyrimidin-2-ylamino)benzenesulfonamide
CID 11667571
[2-Methoxy-6-(3-methoxy-phenyl)-pyrimidin-4-yl]-(2-pyridin-3-yl-ethyl)-amine
CID 53317523
2-methoxy-N-[2-(4-methoxyphenyl)ethyl]-6-pyridin-3-ylpyrimidin-4-amine
CID 53325827
3-[[6-(2-Methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 57855560

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 71800212) is 4-methoxy-3-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCCNc2cc(Nc3ccccn3)ncn2)cc1C.
What is the InChIKey of 4-methoxy-3-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is JANRRUHDXIVZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-14-11-15(6-7-16(14)28-2)29(26,27)24-10-9-21-18-12-19(23-13-22-18)25-17-5-3-4-8-20-17/h3-8,11-13,24H,9-10H2,1-2H3,(H2,20,21,22,23,25).
What are the key properties of 4-methoxy-3-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
4-methoxy-3-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 414.49 g/mol, XLogP of 2.32, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 71800212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).