1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea

C22H22N6O3S — CID 121418070

IUPAC1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NC(C)c4ccc(S(C)(=O)=O)cc4)ncc32)ccn1
InChIInChI=1S/C22H22N6O3S/c1-14-10-18(8-9-23-14)28-20-13-24-21(11-17(20)12-25-28)27-22(29)26-15(2)16-4-6-19(7-5-16)32(3,30)31/h4-13,15H,1-3H3,(H2,24,26,27,29)
InChIKeyJGOJSNMQJONMOD-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.41
Rot. Bonds5

About 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea

1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea (PubChem CID 121418070) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea
PubChem CID121418070
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NC(C)c4ccc(S(C)(=O)=O)cc4)ncc32)ccn1
InChIInChI=1S/C22H22N6O3S/c1-14-10-18(8-9-23-14)28-20-13-24-21(11-17(20)12-25-28)27-22(29)26-15(2)16-4-6-19(7-5-16)32(3,30)31/h4-13,15H,1-3H3,(H2,24,26,27,29)
InChIKeyJGOJSNMQJONMOD-UHFFFAOYSA-N
XLogP3.41
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The IUPAC name of 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea (CID 121418070) is 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea.
What is the SMILES notation for 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The canonical SMILES for 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea is Cc1cc(-n2ncc3cc(NC(=O)NC(C)c4ccc(S(C)(=O)=O)cc4)ncc32)ccn1.
What is the InChIKey of 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
The InChIKey is JGOJSNMQJONMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-14-10-18(8-9-23-14)28-20-13-24-21(11-17(20)12-25-28)27-22(29)26-15(2)16-4-6-19(7-5-16)32(3,30)31/h4-13,15H,1-3H3,(H2,24,26,27,29).
What are the key properties of 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea?
1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea has a molecular weight of 450.52 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[1-(4-methylsulfonylphenyl)ethyl]urea is sourced from PubChem (CID 121418070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).