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

C21H20N6O3S — CID 121416589

IUPAC1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3-methylsulfonylphenyl)methyl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NCc4cccc(S(C)(=O)=O)c4)ncc32)ccn1
InChIInChI=1S/C21H20N6O3S/c1-14-8-17(6-7-22-14)27-19-13-23-20(10-16(19)12-25-27)26-21(28)24-11-15-4-3-5-18(9-15)31(2,29)30/h3-10,12-13H,11H2,1-2H3,(H2,23,24,26,28)
InChIKeySNMFCOFGZGKPDC-UHFFFAOYSA-N
MW436.50 g/mol
LogP2.85
Rot. Bonds5

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

1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3-methylsulfonylphenyl)methyl]urea (PubChem CID 121416589) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3-methylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3-methylsulfonylphenyl)methyl]urea
PubChem CID121416589
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC Name1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3-methylsulfonylphenyl)methyl]urea
SMILESCc1cc(-n2ncc3cc(NC(=O)NCc4cccc(S(C)(=O)=O)c4)ncc32)ccn1
InChIInChI=1S/C21H20N6O3S/c1-14-8-17(6-7-22-14)27-19-13-23-20(10-16(19)12-25-27)26-21(28)24-11-15-4-3-5-18(9-15)31(2,29)30/h3-10,12-13H,11H2,1-2H3,(H2,23,24,26,28)
InChIKeySNMFCOFGZGKPDC-UHFFFAOYSA-N
XLogP2.85
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-Amino-pyrazolopyridine, 19
CID 25093256
Arylpyrazole, 25
CID 44143425
N-(4-methylsulfonylphenyl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
CID 10172462
1-Benzyl-3-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]urea
CID 52936268
1-[7-(1-Methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]-3-(2-phenylethyl)urea
CID 53239587
N-(2-methyl-4-pyridinyl)-5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186216
1-[1-(5-Ethylpyrimidin-2-yl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridine
CID 68022035
1-[1-(5-Methyl-2-pyridinyl)piperidin-4-yl]-5-(4-methylsulfonylphenyl)pyrazolo[3,4-c]pyridine
CID 127048821
4-[5-methyl-1-[(4-methylsulfonylphenyl)methyl]triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 168070196
1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methylsulfonyl-1-phenylethyl)urea
CID 89536145
1-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1S)-2-methylsulfanyl-1-phenylethyl]urea
CID 89536146
1-[[3-(methanesulfonamido)phenyl]methyl]-3-[3-(2-methyl-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
CID 92044720

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3-methylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3-methylsulfonylphenyl)methyl]urea (CID 121416589) is 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3-methylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3-methylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3-methylsulfonylphenyl)methyl]urea is Cc1cc(-n2ncc3cc(NC(=O)NCc4cccc(S(C)(=O)=O)c4)ncc32)ccn1.
What is the InChIKey of 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3-methylsulfonylphenyl)methyl]urea?
The InChIKey is SNMFCOFGZGKPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-14-8-17(6-7-22-14)27-19-13-23-20(10-16(19)12-25-27)26-21(28)24-11-15-4-3-5-18(9-15)31(2,29)30/h3-10,12-13H,11H2,1-2H3,(H2,23,24,26,28).
What are the key properties of 1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3-methylsulfonylphenyl)methyl]urea?
1-[1-(2-methyl-4-pyridinyl)pyrazolo[3,4-c]pyridin-5-yl]-3-[(3-methylsulfonylphenyl)methyl]urea has a molecular weight of 436.50 g/mol, XLogP of 2.85, 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-[(3-methylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 121416589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).