(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride

C17H27Cl2N5O — CID 119415093

IUPAC(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride
SMILESCCC(C)n1ncc2c(C(=O)N3CCCNCC3)cc(C)nc21.Cl.Cl
InChIInChI=1S/C17H25N5O.2ClH/c1-4-13(3)22-16-15(11-19-22)14(10-12(2)20-16)17(23)21-8-5-6-18-7-9-21;;/h10-11,13,18H,4-9H2,1-3H3;2*1H
InChIKeyLVVJVJRKTFKZLQ-UHFFFAOYSA-N
MW388.34 g/mol
LogP2.99
Rot. Bonds3

About (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride

(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride (PubChem CID 119415093) has the molecular formula C17H27Cl2N5O and a molecular weight of 388.34 g/mol. Its IUPAC name is (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride
PubChem CID119415093
Molecular FormulaC17H27Cl2N5O
Molecular Weight388.34 g/mol
Exact Mass387.16
IUPAC Name(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride
SMILESCCC(C)n1ncc2c(C(=O)N3CCCNCC3)cc(C)nc21.Cl.Cl
InChIInChI=1S/C17H25N5O.2ClH/c1-4-13(3)22-16-15(11-19-22)14(10-12(2)20-16)17(23)21-8-5-6-18-7-9-21;;/h10-11,13,18H,4-9H2,1-3H3;2*1H
InChIKeyLVVJVJRKTFKZLQ-UHFFFAOYSA-N
XLogP2.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride with MolForge

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Related Compounds

(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 110921318
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111429817
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560611
1-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-4-carboxylic acid
CID 119349273
1-[(2R)-butan-2-yl]-6-methylpyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 28842366
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119395659
1-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122117753
(2R)-1-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-2-carboxylic acid
CID 120537402
1-butan-2-yl-6-methyl-N-(piperidin-3-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 119460822
1-butan-2-yl-6-methyl-N-(pyrrolidin-2-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 119510814
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)methanone;dihydrochloride
CID 120745024
1-[(2S)-butan-2-yl]-6-methyl-N,N-bis(prop-2-enyl)pyrazolo[3,4-b]pyridine-4-carboxamide
CID 95152320

Frequently Asked Questions

What is the IUPAC name of (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride?
The IUPAC name of (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride (CID 119415093) is (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride.
What is the SMILES notation for (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride?
The canonical SMILES for (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride is CCC(C)n1ncc2c(C(=O)N3CCCNCC3)cc(C)nc21.Cl.Cl.
What is the InChIKey of (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride?
The InChIKey is LVVJVJRKTFKZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.2ClH/c1-4-13(3)22-16-15(11-19-22)14(10-12(2)20-16)17(23)21-8-5-6-18-7-9-21;;/h10-11,13,18H,4-9H2,1-3H3;2*1H.
What are the key properties of (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride?
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride has a molecular weight of 388.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-(1,4-diazepan-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 119415093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).