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

C21H28ClN7O3 — CID 86303735

IUPAC1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea
SMILESCCOc1cc(NC(=O)NN(CCO)c2cc(C(C)C)c3c(C)nn(C)c3n2)cc(Cl)n1
InChIInChI=1S/C21H28ClN7O3/c1-6-32-18-10-14(9-16(22)24-18)23-21(31)27-29(7-8-30)17-11-15(12(2)3)19-13(4)26-28(5)20(19)25-17/h9-12,30H,6-8H2,1-5H3,(H2,23,24,27,31)
InChIKeyMREVGTRWACILNL-UHFFFAOYSA-N
MW461.95 g/mol
LogP3.38
Rot. Bonds8

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

1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea (PubChem CID 86303735) has the molecular formula C21H28ClN7O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea.

Molecular Properties

Compound Name1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea
PubChem CID86303735
Molecular FormulaC21H28ClN7O3
Molecular Weight461.95 g/mol
Exact Mass461.19
IUPAC Name1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea
SMILESCCOc1cc(NC(=O)NN(CCO)c2cc(C(C)C)c3c(C)nn(C)c3n2)cc(Cl)n1
InChIInChI=1S/C21H28ClN7O3/c1-6-32-18-10-14(9-16(22)24-18)23-21(31)27-29(7-8-30)17-11-15(12(2)3)19-13(4)26-28(5)20(19)25-17/h9-12,30H,6-8H2,1-5H3,(H2,23,24,27,31)
InChIKeyMREVGTRWACILNL-UHFFFAOYSA-N
XLogP3.38
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.95
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea?
The IUPAC name of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea (CID 86303735) is 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea.
What is the SMILES notation for 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea?
The canonical SMILES for 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea is CCOc1cc(NC(=O)NN(CCO)c2cc(C(C)C)c3c(C)nn(C)c3n2)cc(Cl)n1.
What is the InChIKey of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea?
The InChIKey is MREVGTRWACILNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN7O3/c1-6-32-18-10-14(9-16(22)24-18)23-21(31)27-29(7-8-30)17-11-15(12(2)3)19-13(4)26-28(5)20(19)25-17/h9-12,30H,6-8H2,1-5H3,(H2,23,24,27,31).
What are the key properties of 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea?
1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea has a molecular weight of 461.95 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-ethoxy-4-pyridinyl)-3-[(1,3-dimethyl-4-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)-(2-hydroxyethyl)amino]urea is sourced from PubChem (CID 86303735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).