4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one

C19H18ClN7O2S — CID 166647469

IUPAC4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccc(Nc2cc(Nc3ccc(Cl)cc3S(C)=O)c3c(=O)n(C)[nH]c3n2)nn1
InChIInChI=1S/C19H18ClN7O2S/c1-10-4-7-15(25-24-10)22-16-9-13(17-18(23-16)26-27(2)19(17)28)21-12-6-5-11(20)8-14(12)30(3)29/h4-9H,1-3H3,(H3,21,22,23,25,26)
InChIKeyGIPTXRWWFVMCQA-UHFFFAOYSA-N
MW443.92 g/mol
LogP3.24
Rot. Bonds5

About 4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one

4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 166647469) has the molecular formula C19H18ClN7O2S and a molecular weight of 443.92 g/mol. Its IUPAC name is 4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID166647469
Molecular FormulaC19H18ClN7O2S
Molecular Weight443.92 g/mol
Exact Mass443.09
IUPAC Name4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccc(Nc2cc(Nc3ccc(Cl)cc3S(C)=O)c3c(=O)n(C)[nH]c3n2)nn1
InChIInChI=1S/C19H18ClN7O2S/c1-10-4-7-15(25-24-10)22-16-9-13(17-18(23-16)26-27(2)19(17)28)21-12-6-5-11(20)8-14(12)30(3)29/h4-9H,1-3H3,(H3,21,22,23,25,26)
InChIKeyGIPTXRWWFVMCQA-UHFFFAOYSA-N
XLogP3.24
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one (CID 166647469) is 4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1ccc(Nc2cc(Nc3ccc(Cl)cc3S(C)=O)c3c(=O)n(C)[nH]c3n2)nn1.
What is the InChIKey of 4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is GIPTXRWWFVMCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN7O2S/c1-10-4-7-15(25-24-10)22-16-9-13(17-18(23-16)26-27(2)19(17)28)21-12-6-5-11(20)8-14(12)30(3)29/h4-9H,1-3H3,(H3,21,22,23,25,26).
What are the key properties of 4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 443.92 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylsulfinylanilino)-2-methyl-6-[(6-methylpyridazin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 166647469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).