1-(azepan-1-yl)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]butan-1-one

C18H27N5O — CID 86787772

IUPAC1-(azepan-1-yl)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]butan-1-one
SMILESCc1nn(C)c2ncc(NC(C)CC(=O)N3CCCCCC3)cc12
InChIInChI=1S/C18H27N5O/c1-13(10-17(24)23-8-6-4-5-7-9-23)20-15-11-16-14(2)21-22(3)18(16)19-12-15/h11-13,20H,4-10H2,1-3H3
InChIKeyMLBLEWACVTVANC-UHFFFAOYSA-N
MW329.45 g/mol
LogP2.87
Rot. Bonds4

About 1-(azepan-1-yl)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]butan-1-one

1-(azepan-1-yl)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]butan-1-one (PubChem CID 86787772) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]butan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]butan-1-one
PubChem CID86787772
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name1-(azepan-1-yl)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]butan-1-one
SMILESCc1nn(C)c2ncc(NC(C)CC(=O)N3CCCCCC3)cc12
InChIInChI=1S/C18H27N5O/c1-13(10-17(24)23-8-6-4-5-7-9-23)20-15-11-16-14(2)21-22(3)18(16)19-12-15/h11-13,20H,4-10H2,1-3H3
InChIKeyMLBLEWACVTVANC-UHFFFAOYSA-N
XLogP2.87
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]butan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]butan-1-one (CID 86787772) is 1-(azepan-1-yl)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]butan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]butan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]butan-1-one is Cc1nn(C)c2ncc(NC(C)CC(=O)N3CCCCCC3)cc12.
What is the InChIKey of 1-(azepan-1-yl)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]butan-1-one?
The InChIKey is MLBLEWACVTVANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O/c1-13(10-17(24)23-8-6-4-5-7-9-23)20-15-11-16-14(2)21-22(3)18(16)19-12-15/h11-13,20H,4-10H2,1-3H3.
What are the key properties of 1-(azepan-1-yl)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]butan-1-one?
1-(azepan-1-yl)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]butan-1-one has a molecular weight of 329.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)amino]butan-1-one is sourced from PubChem (CID 86787772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).