5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

C24H23ClN6O3S — CID 122316924

IUPAC5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Nc2cc(Nc3cc(C)ccn3)nc(C)n2)cc1
InChIInChI=1S/C24H23ClN6O3S/c1-15-10-11-26-22(12-15)30-24-14-23(27-16(2)28-24)29-18-5-7-19(8-6-18)31-35(32,33)21-13-17(25)4-9-20(21)34-3/h4-14,31H,1-3H3,(H2,26,27,28,29,30)
InChIKeyXLCXOZRBGLRHIA-UHFFFAOYSA-N
MW511.01 g/mol
LogP5.44
Rot. Bonds8

About 5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide

5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (PubChem CID 122316924) has the molecular formula C24H23ClN6O3S and a molecular weight of 511.01 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
PubChem CID122316924
Molecular FormulaC24H23ClN6O3S
Molecular Weight511.01 g/mol
Exact Mass510.12
IUPAC Name5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Nc2cc(Nc3cc(C)ccn3)nc(C)n2)cc1
InChIInChI=1S/C24H23ClN6O3S/c1-15-10-11-26-22(12-15)30-24-14-23(27-16(2)28-24)29-18-5-7-19(8-6-18)31-35(32,33)21-13-17(25)4-9-20(21)34-3/h4-14,31H,1-3H3,(H2,26,27,28,29,30)
InChIKeyXLCXOZRBGLRHIA-UHFFFAOYSA-N
XLogP5.44
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.01
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316490
2,5-difluoro-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316906
5-chloro-2-methoxy-N-[4-[(6-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 108781556
5-chloro-2-methoxy-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122296241
4-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316681
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]naphthalene-1-sulfonamide
CID 122316916
2,5-dichloro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297620
5-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methoxybenzenesulfonamide
CID 108783338
5-chloro-2-methoxy-N-[4-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122291970
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]thiophene-2-sulfonamide
CID 122316713
4-cyano-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316943
N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-2,5-dimethoxybenzenesulfonamide
CID 42474812

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide (CID 122316924) is 5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Nc2cc(Nc3cc(C)ccn3)nc(C)n2)cc1.
What is the InChIKey of 5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
The InChIKey is XLCXOZRBGLRHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O3S/c1-15-10-11-26-22(12-15)30-24-14-23(27-16(2)28-24)29-18-5-7-19(8-6-18)31-35(32,33)21-13-17(25)4-9-20(21)34-3/h4-14,31H,1-3H3,(H2,26,27,28,29,30).
What are the key properties of 5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide?
5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide has a molecular weight of 511.01 g/mol, XLogP of 5.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 122316924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).