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

C19H31Cl2N5O — CID 119395659

IUPAC(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCCC(C)n1ncc2c(C(=O)N3CCCC(CNC)C3)cc(C)nc21.Cl.Cl
InChIInChI=1S/C19H29N5O.2ClH/c1-5-14(3)24-18-17(11-21-24)16(9-13(2)22-18)19(25)23-8-6-7-15(12-23)10-20-4;;/h9,11,14-15,20H,5-8,10,12H2,1-4H3;2*1H
InChIKeyJNDCKSKDQRJNJD-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.63
Rot. Bonds5

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

(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119395659) has the molecular formula C19H31Cl2N5O and a molecular weight of 416.40 g/mol. Its IUPAC name is (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
PubChem CID119395659
Molecular FormulaC19H31Cl2N5O
Molecular Weight416.40 g/mol
Exact Mass415.19
IUPAC Name(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
SMILESCCC(C)n1ncc2c(C(=O)N3CCCC(CNC)C3)cc(C)nc21.Cl.Cl
InChIInChI=1S/C19H29N5O.2ClH/c1-5-14(3)24-18-17(11-21-24)16(9-13(2)22-18)19(25)23-8-6-7-15(12-23)10-20-4;;/h9,11,14-15,20H,5-8,10,12H2,1-4H3;2*1H
InChIKeyJNDCKSKDQRJNJD-UHFFFAOYSA-N
XLogP3.63
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-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-(methylamino)piperidin-1-yl]methanone
CID 119560611
[4-(methylaminomethyl)piperidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 119542694
(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)-(1,4-diazepan-1-yl)methanone;dihydrochloride
CID 119415093
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-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122117753
[(3R)-3-aminopyrrolidin-1-yl]-(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)methanone
CID 119409294
(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
(6-bromo-2-methylquinolin-4-yl)-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124684515

Frequently Asked Questions

What is the IUPAC name of (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride (CID 119395659) is (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride is CCC(C)n1ncc2c(C(=O)N3CCCC(CNC)C3)cc(C)nc21.Cl.Cl.
What is the InChIKey of (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is JNDCKSKDQRJNJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.2ClH/c1-5-14(3)24-18-17(11-21-24)16(9-13(2)22-18)19(25)23-8-6-7-15(12-23)10-20-4;;/h9,11,14-15,20H,5-8,10,12H2,1-4H3;2*1H.
What are the key properties of (1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride?
(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridin-4-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 416.40 g/mol, XLogP of 3.63, 5 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)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119395659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).