1-cyclohexyl-3-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]urea

C19H28N6O2S — CID 3687797

IUPAC1-cyclohexyl-3-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]urea
SMILESCc1nn(C)c2ncc(C(=O)NNC(=O)NC3CCCCC3)c(SC(C)C)c12
InChIInChI=1S/C19H28N6O2S/c1-11(2)28-16-14(10-20-17-15(16)12(3)24-25(17)4)18(26)22-23-19(27)21-13-8-6-5-7-9-13/h10-11,13H,5-9H2,1-4H3,(H,22,26)(H2,21,23,27)
InChIKeyRLDHJWFZTPXFMC-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.05
Rot. Bonds4

About 1-cyclohexyl-3-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]urea

1-cyclohexyl-3-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]urea (PubChem CID 3687797) has the molecular formula C19H28N6O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]urea
PubChem CID3687797
Molecular FormulaC19H28N6O2S
Molecular Weight404.54 g/mol
Exact Mass404.20
IUPAC Name1-cyclohexyl-3-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]urea
SMILESCc1nn(C)c2ncc(C(=O)NNC(=O)NC3CCCCC3)c(SC(C)C)c12
InChIInChI=1S/C19H28N6O2S/c1-11(2)28-16-14(10-20-17-15(16)12(3)24-25(17)4)18(26)22-23-19(27)21-13-8-6-5-7-9-13/h10-11,13H,5-9H2,1-4H3,(H,22,26)(H2,21,23,27)
InChIKeyRLDHJWFZTPXFMC-UHFFFAOYSA-N
XLogP3.05
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]urea?
The IUPAC name of 1-cyclohexyl-3-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]urea (CID 3687797) is 1-cyclohexyl-3-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]urea?
The canonical SMILES for 1-cyclohexyl-3-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]urea is Cc1nn(C)c2ncc(C(=O)NNC(=O)NC3CCCCC3)c(SC(C)C)c12.
What is the InChIKey of 1-cyclohexyl-3-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]urea?
The InChIKey is RLDHJWFZTPXFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2S/c1-11(2)28-16-14(10-20-17-15(16)12(3)24-25(17)4)18(26)22-23-19(27)21-13-8-6-5-7-9-13/h10-11,13H,5-9H2,1-4H3,(H,22,26)(H2,21,23,27).
What are the key properties of 1-cyclohexyl-3-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]urea?
1-cyclohexyl-3-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]urea has a molecular weight of 404.54 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1,3-dimethyl-4-propan-2-ylsulfanylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]urea is sourced from PubChem (CID 3687797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).