3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide

C17H15N7O2S — CID 59279658

IUPAC3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1-c1cnnc2[nH]ccc12
InChIInChI=1S/C17H15N7O2S/c1-10-8-20-17(22-11-3-2-4-12(7-11)27(18,25)26)23-15(10)14-9-21-24-16-13(14)5-6-19-16/h2-9H,1H3,(H,19,24)(H2,18,25,26)(H,20,22,23)
InChIKeyCDASOQNLSYPGAE-UHFFFAOYSA-N
MW381.42 g/mol
LogP2.11
Rot. Bonds4

About 3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 59279658) has the molecular formula C17H15N7O2S and a molecular weight of 381.42 g/mol. Its IUPAC name is 3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID59279658
Molecular FormulaC17H15N7O2S
Molecular Weight381.42 g/mol
Exact Mass381.10
IUPAC Name3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1-c1cnnc2[nH]ccc12
InChIInChI=1S/C17H15N7O2S/c1-10-8-20-17(22-11-3-2-4-12(7-11)27(18,25)26)23-15(10)14-9-21-24-16-13(14)5-6-19-16/h2-9H,1H3,(H,19,24)(H2,18,25,26)(H,20,22,23)
InChIKeyCDASOQNLSYPGAE-UHFFFAOYSA-N
XLogP2.11
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

3-chloro-5-[[4-(1H-indol-4-yl)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 24962486
3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122
3-[[4-(4-methylpiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzenesulfonamide
CID 25155134
3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide
CID 11405920
3-[[2-(3-sulfamoylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59240693
3-[[5-methyl-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 163925586
3-[[4-[4-[(ethylsulfonylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262625
3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156
3-[[4-[3-[(dimethylsulfamoylamino)methyl]anilino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 46836373
3-[[6-(2-methoxyphenyl)-7H-purin-2-yl]amino]benzenesulfonamide
CID 174597300
3-[[5-methyl-4-[4-[(propan-2-ylsulfonylamino)methyl]anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 24743703
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760

Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 59279658) is 3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide is Cc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1-c1cnnc2[nH]ccc12.
What is the InChIKey of 3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is CDASOQNLSYPGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O2S/c1-10-8-20-17(22-11-3-2-4-12(7-11)27(18,25)26)23-15(10)14-9-21-24-16-13(14)5-6-19-16/h2-9H,1H3,(H,19,24)(H2,18,25,26)(H,20,22,23).
What are the key properties of 3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 381.42 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 59279658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).