1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

C25H28ClN7O2 — CID 10128197

IUPAC1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILESCCOc1ccc(-c2cc(NC(=O)NNc3cc(C(C)C)c4c(C)nn(C)c4n3)cc(Cl)n2)cc1
InChIInChI=1S/C25H28ClN7O2/c1-6-35-18-9-7-16(8-10-18)20-11-17(12-21(26)28-20)27-25(34)31-30-22-13-19(14(2)3)23-15(4)32-33(5)24(23)29-22/h7-14H,6H2,1-5H3,(H,29,30)(H2,27,28,31,34)
InChIKeyNRTDESXSXMVLCF-UHFFFAOYSA-N
MW494.00 g/mol
LogP5.66
Rot. Bonds7

About 1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (PubChem CID 10128197) has the molecular formula C25H28ClN7O2 and a molecular weight of 494.00 g/mol. Its IUPAC name is 1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.

Molecular Properties

Compound Name1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
PubChem CID10128197
Molecular FormulaC25H28ClN7O2
Molecular Weight494.00 g/mol
Exact Mass493.20
IUPAC Name1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILESCCOc1ccc(-c2cc(NC(=O)NNc3cc(C(C)C)c4c(C)nn(C)c4n3)cc(Cl)n2)cc1
InChIInChI=1S/C25H28ClN7O2/c1-6-35-18-9-7-16(8-10-18)20-11-17(12-21(26)28-20)27-25(34)31-30-22-13-19(14(2)3)23-15(4)32-33(5)24(23)29-22/h7-14H,6H2,1-5H3,(H,29,30)(H2,27,28,31,34)
InChIKeyNRTDESXSXMVLCF-UHFFFAOYSA-N
XLogP5.66
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.00
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea with MolForge

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Related Compounds

1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea
CID 52911905
1-(2-chloro-6-hexyl-4-pyridinyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
CID 10181080
1-(2,6-dichloro-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea
CID 86303732
1-[2-(4-bromophenyl)-1,3-thiazol-4-yl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
CID 10195924
1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-2-methylhydrazine
CID 70652054
1-cyano-3-(2,6-dichloro-4-pyridinyl)-2-[1-(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)propyl]guanidine
CID 149154575
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 55553169
1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea
CID 52911962
1-(2,6-dichloro-4-pyridinyl)-3-[(7-methyl-5-propan-2-yl-8-prop-2-enyl-2-aza-8-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraen-3-yl)amino]urea
CID 123183602
(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)hydrazine
CID 70652053
1-(2,6-dimethoxyphenyl)-3-[(1,3-dimethyl-4-propylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
CID 25168669
1-(2-chloro-6-methyl-4-pyridinyl)-3-[[4-(dimethylamino)-1,3-dimethylpyrazolo[5,4-b]pyridin-6-yl]-methylamino]urea;N-(2-chloro-6-methyl-4-pyridinyl)-2-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-ethylamino]acetamide
CID 159828725

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The IUPAC name of 1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (CID 10128197) is 1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.
What is the SMILES notation for 1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The canonical SMILES for 1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is CCOc1ccc(-c2cc(NC(=O)NNc3cc(C(C)C)c4c(C)nn(C)c4n3)cc(Cl)n2)cc1.
What is the InChIKey of 1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The InChIKey is NRTDESXSXMVLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN7O2/c1-6-35-18-9-7-16(8-10-18)20-11-17(12-21(26)28-20)27-25(34)31-30-22-13-19(14(2)3)23-15(4)32-33(5)24(23)29-22/h7-14H,6H2,1-5H3,(H,29,30)(H2,27,28,31,34).
What are the key properties of 1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea has a molecular weight of 494.00 g/mol, XLogP of 5.66, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(4-ethoxyphenyl)-4-pyridinyl]-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is sourced from PubChem (CID 10128197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).