5-[(6-chloro-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methylamino]-4,4-dimethylpentan-2-ol

C17H27ClN4O — CID 111468024

IUPAC5-[(6-chloro-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methylamino]-4,4-dimethylpentan-2-ol
SMILESCC(O)CC(C)(C)CNCc1cc2cnn(C(C)C)c2nc1Cl
InChIInChI=1S/C17H27ClN4O/c1-11(2)22-16-14(9-20-22)6-13(15(18)21-16)8-19-10-17(4,5)7-12(3)23/h6,9,11-12,19,23H,7-8,10H2,1-5H3
InChIKeyGAGZLFDXFAJFAI-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.55
Rot. Bonds7

About 5-[(6-chloro-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methylamino]-4,4-dimethylpentan-2-ol

5-[(6-chloro-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methylamino]-4,4-dimethylpentan-2-ol (PubChem CID 111468024) has the molecular formula C17H27ClN4O and a molecular weight of 338.88 g/mol. Its IUPAC name is 5-[(6-chloro-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methylamino]-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name5-[(6-chloro-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methylamino]-4,4-dimethylpentan-2-ol
PubChem CID111468024
Molecular FormulaC17H27ClN4O
Molecular Weight338.88 g/mol
Exact Mass338.19
IUPAC Name5-[(6-chloro-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methylamino]-4,4-dimethylpentan-2-ol
SMILESCC(O)CC(C)(C)CNCc1cc2cnn(C(C)C)c2nc1Cl
InChIInChI=1S/C17H27ClN4O/c1-11(2)22-16-14(9-20-22)6-13(15(18)21-16)8-19-10-17(4,5)7-12(3)23/h6,9,11-12,19,23H,7-8,10H2,1-5H3
InChIKeyGAGZLFDXFAJFAI-UHFFFAOYSA-N
XLogP3.55
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(6-chloro-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methylamino]-4,4-dimethylpentan-2-ol?
The IUPAC name of 5-[(6-chloro-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methylamino]-4,4-dimethylpentan-2-ol (CID 111468024) is 5-[(6-chloro-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methylamino]-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 5-[(6-chloro-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methylamino]-4,4-dimethylpentan-2-ol?
The canonical SMILES for 5-[(6-chloro-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methylamino]-4,4-dimethylpentan-2-ol is CC(O)CC(C)(C)CNCc1cc2cnn(C(C)C)c2nc1Cl.
What is the InChIKey of 5-[(6-chloro-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methylamino]-4,4-dimethylpentan-2-ol?
The InChIKey is GAGZLFDXFAJFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O/c1-11(2)22-16-14(9-20-22)6-13(15(18)21-16)8-19-10-17(4,5)7-12(3)23/h6,9,11-12,19,23H,7-8,10H2,1-5H3.
What are the key properties of 5-[(6-chloro-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methylamino]-4,4-dimethylpentan-2-ol?
5-[(6-chloro-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methylamino]-4,4-dimethylpentan-2-ol has a molecular weight of 338.88 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)methylamino]-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 111468024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).