2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide

C23H27N7O2S2 — CID 67047012

IUPAC2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCSCCCn1ncc2cc(Nc3nc(Nc4ccc(C)c(S(N)(=O)=O)c4)ncc3C)ccc21
InChIInChI=1S/C23H27N7O2S2/c1-15-5-6-19(12-21(15)34(24,31)32)28-23-25-13-16(2)22(29-23)27-18-7-8-20-17(11-18)14-26-30(20)9-4-10-33-3/h5-8,11-14H,4,9-10H2,1-3H3,(H2,24,31,32)(H2,25,27,28,29)
InChIKeyCDRXARHRGRPWDL-UHFFFAOYSA-N
MW497.65 g/mol
LogP4.33
Rot. Bonds9

About 2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide

2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 67047012) has the molecular formula C23H27N7O2S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is 2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID67047012
Molecular FormulaC23H27N7O2S2
Molecular Weight497.65 g/mol
Exact Mass497.17
IUPAC Name2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCSCCCn1ncc2cc(Nc3nc(Nc4ccc(C)c(S(N)(=O)=O)c4)ncc3C)ccc21
InChIInChI=1S/C23H27N7O2S2/c1-15-5-6-19(12-21(15)34(24,31)32)28-23-25-13-16(2)22(29-23)27-18-7-8-20-17(11-18)14-26-30(20)9-4-10-33-3/h5-8,11-14H,4,9-10H2,1-3H3,(H2,24,31,32)(H2,25,27,28,29)
InChIKeyCDRXARHRGRPWDL-UHFFFAOYSA-N
XLogP4.33
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 67047012) is 2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is CSCCCn1ncc2cc(Nc3nc(Nc4ccc(C)c(S(N)(=O)=O)c4)ncc3C)ccc21.
What is the InChIKey of 2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is CDRXARHRGRPWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2S2/c1-15-5-6-19(12-21(15)34(24,31)32)28-23-25-13-16(2)22(29-23)27-18-7-8-20-17(11-18)14-26-30(20)9-4-10-33-3/h5-8,11-14H,4,9-10H2,1-3H3,(H2,24,31,32)(H2,25,27,28,29).
What are the key properties of 2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide?
2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 497.65 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[5-methyl-4-[[1-(3-methylsulfanylpropyl)indazol-5-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 67047012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).