N-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide

C24H21N7O2S — CID 44529831

IUPACN-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)cc2)cc1
InChIInChI=1S/C24H21N7O2S/c1-16-5-11-19(12-6-16)34(32,33)31-18-9-7-17(8-10-18)27-24-25-14-13-23(29-24)28-21-3-2-4-22-20(21)15-26-30-22/h2-15,31H,1H3,(H,26,30)(H2,25,27,28,29)
InChIKeyVKWKQDJJTVXAGZ-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.95
Rot. Bonds7

About N-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide

N-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide (PubChem CID 44529831) has the molecular formula C24H21N7O2S and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
PubChem CID44529831
Molecular FormulaC24H21N7O2S
Molecular Weight471.55 g/mol
Exact Mass471.15
IUPAC NameN-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)cc2)cc1
InChIInChI=1S/C24H21N7O2S/c1-16-5-11-19(12-6-16)34(32,33)31-18-9-7-17(8-10-18)27-24-25-14-13-23(29-24)28-21-3-2-4-22-20(21)15-26-30-22/h2-15,31H,1H3,(H,26,30)(H2,25,27,28,29)
InChIKeyVKWKQDJJTVXAGZ-UHFFFAOYSA-N
XLogP4.95
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide (CID 44529831) is N-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(Nc3nccc(Nc4cccc5[nH]ncc45)n3)cc2)cc1.
What is the InChIKey of N-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is VKWKQDJJTVXAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O2S/c1-16-5-11-19(12-6-16)34(32,33)31-18-9-7-17(8-10-18)27-24-25-14-13-23(29-24)28-21-3-2-4-22-20(21)15-26-30-22/h2-15,31H,1H3,(H,26,30)(H2,25,27,28,29).
What are the key properties of N-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide?
N-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 471.55 g/mol, XLogP of 4.95, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 44529831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).