1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea

C18H22ClN7O2 — CID 52911960

IUPAC1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea
SMILESCOc1cc(NC(=O)NNc2cc(C(C)C)c3c(n2)c(C)nn3C)cc(Cl)n1
InChIInChI=1S/C18H22ClN7O2/c1-9(2)12-8-14(22-16-10(3)25-26(4)17(12)16)23-24-18(27)20-11-6-13(19)21-15(7-11)28-5/h6-9H,1-5H3,(H,22,23)(H2,20,21,24,27)
InChIKeyIXFDGMQGOUCXMF-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.61
Rot. Bonds5

About 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea

1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea (PubChem CID 52911960) has the molecular formula C18H22ClN7O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea.

Molecular Properties

Compound Name1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea
PubChem CID52911960
Molecular FormulaC18H22ClN7O2
Molecular Weight403.87 g/mol
Exact Mass403.15
IUPAC Name1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea
SMILESCOc1cc(NC(=O)NNc2cc(C(C)C)c3c(n2)c(C)nn3C)cc(Cl)n1
InChIInChI=1S/C18H22ClN7O2/c1-9(2)12-8-14(22-16-10(3)25-26(4)17(12)16)23-24-18(27)20-11-6-13(19)21-15(7-11)28-5/h6-9H,1-5H3,(H,22,23)(H2,20,21,24,27)
InChIKeyIXFDGMQGOUCXMF-UHFFFAOYSA-N
XLogP3.61
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.61
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea?
The IUPAC name of 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea (CID 52911960) is 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea.
What is the SMILES notation for 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea?
The canonical SMILES for 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea is COc1cc(NC(=O)NNc2cc(C(C)C)c3c(n2)c(C)nn3C)cc(Cl)n1.
What is the InChIKey of 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea?
The InChIKey is IXFDGMQGOUCXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O2/c1-9(2)12-8-14(22-16-10(3)25-26(4)17(12)16)23-24-18(27)20-11-6-13(19)21-15(7-11)28-5/h6-9H,1-5H3,(H,22,23)(H2,20,21,24,27).
What are the key properties of 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea?
1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea has a molecular weight of 403.87 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methoxy-4-pyridinyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea is sourced from PubChem (CID 52911960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).