5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine

C17H20BrN5O — CID 138692732

IUPAC5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
SMILESCOc1ncccc1CNc1cc(Br)nc2c(C)nn(C(C)C)c12
InChIInChI=1S/C17H20BrN5O/c1-10(2)23-16-13(8-14(18)21-15(16)11(3)22-23)20-9-12-6-5-7-19-17(12)24-4/h5-8,10H,9H2,1-4H3,(H,20,21)
InChIKeyIRRYSSDWKCMKJT-UHFFFAOYSA-N
MW390.29 g/mol
LogP4.10
Rot. Bonds5

About 5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine

5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine (PubChem CID 138692732) has the molecular formula C17H20BrN5O and a molecular weight of 390.29 g/mol. Its IUPAC name is 5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine.

Molecular Properties

Compound Name5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
PubChem CID138692732
Molecular FormulaC17H20BrN5O
Molecular Weight390.29 g/mol
Exact Mass389.09
IUPAC Name5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine
SMILESCOc1ncccc1CNc1cc(Br)nc2c(C)nn(C(C)C)c12
InChIInChI=1S/C17H20BrN5O/c1-10(2)23-16-13(8-14(18)21-15(16)11(3)22-23)20-9-12-6-5-7-19-17(12)24-4/h5-8,10H,9H2,1-4H3,(H,20,21)
InChIKeyIRRYSSDWKCMKJT-UHFFFAOYSA-N
XLogP4.10
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The IUPAC name of 5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine (CID 138692732) is 5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine.
What is the SMILES notation for 5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The canonical SMILES for 5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine is COc1ncccc1CNc1cc(Br)nc2c(C)nn(C(C)C)c12.
What is the InChIKey of 5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
The InChIKey is IRRYSSDWKCMKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN5O/c1-10(2)23-16-13(8-14(18)21-15(16)11(3)22-23)20-9-12-6-5-7-19-17(12)24-4/h5-8,10H,9H2,1-4H3,(H,20,21).
What are the key properties of 5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine?
5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine has a molecular weight of 390.29 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-methoxy-3-pyridinyl)methyl]-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-amine is sourced from PubChem (CID 138692732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).