3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea

C19H23N5O2S — CID 86871289

IUPAC3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea
SMILESCOc1cc(CN(C)C(=O)Nc2cnc3c(c2)c(C)nn3C)ccc1SC
InChIInChI=1S/C19H23N5O2S/c1-12-15-9-14(10-20-18(15)24(3)22-12)21-19(25)23(2)11-13-6-7-17(27-5)16(8-13)26-4/h6-10H,11H2,1-5H3,(H,21,25)
InChIKeyXYFODIDJFLETRI-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.67
Rot. Bonds5

About 3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea

3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea (PubChem CID 86871289) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea
PubChem CID86871289
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea
SMILESCOc1cc(CN(C)C(=O)Nc2cnc3c(c2)c(C)nn3C)ccc1SC
InChIInChI=1S/C19H23N5O2S/c1-12-15-9-14(10-20-18(15)24(3)22-12)21-19(25)23(2)11-13-6-7-17(27-5)16(8-13)26-4/h6-10H,11H2,1-5H3,(H,21,25)
InChIKeyXYFODIDJFLETRI-UHFFFAOYSA-N
XLogP3.67
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 31520021
3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(2-hydroxyethyl)-1-[(2-methoxyphenyl)methyl]urea
CID 87009738
3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-methyl-1-[1-(4-methylphenyl)ethyl]urea
CID 86993906
N-(2,6-dimethylphenyl)-2-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoyl-methylamino]acetamide
CID 86993944
1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 51099727
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2,4-dimethoxybenzamide
CID 46538295
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(4-fluorophenyl)propanamide
CID 51334598
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-2-(4-methoxyphenoxy)acetamide
CID 18151329
methyl 2-[5-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoyl]-2-methoxyphenoxy]acetate
CID 55775470
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)acetamide
CID 51334533
3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-methyl-1-(1-methylpiperidin-4-yl)urea
CID 136571775
3-chloro-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-ethoxy-5-methoxybenzamide
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea?
The IUPAC name of 3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea (CID 86871289) is 3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea is COc1cc(CN(C)C(=O)Nc2cnc3c(c2)c(C)nn3C)ccc1SC.
What is the InChIKey of 3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea?
The InChIKey is XYFODIDJFLETRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-12-15-9-14(10-20-18(15)24(3)22-12)21-19(25)23(2)11-13-6-7-17(27-5)16(8-13)26-4/h6-10H,11H2,1-5H3,(H,21,25).
What are the key properties of 3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea?
3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea has a molecular weight of 385.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-[(3-methoxy-4-methylsulfanylphenyl)methyl]-1-methylurea is sourced from PubChem (CID 86871289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).