N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide

C28H24N6O3S — CID 122316291

IUPACN-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
SMILESCc1ccnc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccc(Oc5ccccc5)cc4)cc3)ncn2)c1
InChIInChI=1S/C28H24N6O3S/c1-20-15-16-29-26(17-20)33-28-18-27(30-19-31-28)32-21-7-9-22(10-8-21)34-38(35,36)25-13-11-24(12-14-25)37-23-5-3-2-4-6-23/h2-19,34H,1H3,(H2,29,30,31,32,33)
InChIKeyAFXHBBGMHOOXHU-UHFFFAOYSA-N
MW524.61 g/mol
LogP6.26
Rot. Bonds9

About N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide

N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide (PubChem CID 122316291) has the molecular formula C28H24N6O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
PubChem CID122316291
Molecular FormulaC28H24N6O3S
Molecular Weight524.61 g/mol
Exact Mass524.16
IUPAC NameN-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
SMILESCc1ccnc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccc(Oc5ccccc5)cc4)cc3)ncn2)c1
InChIInChI=1S/C28H24N6O3S/c1-20-15-16-29-26(17-20)33-28-18-27(30-19-31-28)32-21-7-9-22(10-8-21)34-38(35,36)25-13-11-24(12-14-25)37-23-5-3-2-4-6-23/h2-19,34H,1H3,(H2,29,30,31,32,33)
InChIKeyAFXHBBGMHOOXHU-UHFFFAOYSA-N
XLogP6.26
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.61
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316681
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-2-oxo-3H-1,3-benzoxazole-5-sulfonamide
CID 122316514
4-N-(4-methyl-2-pyridinyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22545280
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122315452
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122324162
4-cyano-N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316943
5-fluoro-2-methoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122316490
4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314206
N-[4-[[5-(dimethylamino)pyridazin-3-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122321888
N-[4-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]naphthalene-1-sulfonamide
CID 122316916
4-N-tert-butyl-6-N-(4-phenoxyphenyl)pyrimidine-4,6-diamine
CID 112863830
4-iodo-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122317368

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide (CID 122316291) is N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide is Cc1ccnc(Nc2cc(Nc3ccc(NS(=O)(=O)c4ccc(Oc5ccccc5)cc4)cc3)ncn2)c1.
What is the InChIKey of N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide?
The InChIKey is AFXHBBGMHOOXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O3S/c1-20-15-16-29-26(17-20)33-28-18-27(30-19-31-28)32-21-7-9-22(10-8-21)34-38(35,36)25-13-11-24(12-14-25)37-23-5-3-2-4-6-23/h2-19,34H,1H3,(H2,29,30,31,32,33).
What are the key properties of N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide?
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide has a molecular weight of 524.61 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 122316291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).