[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride

C21H35Cl2N5O — CID 120805300

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride (PubChem CID 120805300) has the molecular formula C21H35Cl2N5O and a molecular weight of 444.45 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride.

Molecular Properties

• Compound Name: [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride
• PubChem CID: 120805300
• Molecular Formula: C21H35Cl2N5O
• Molecular Weight: 444.45 g/mol
• Exact Mass: 443.22
• IUPAC Name: [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride
• SMILES: Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N3CCC(C)(CN)C3)c12.Cl.Cl
• InChI: InChI=1S/C21H33N5O.2ClH/c1-13(2)16-10-15(19(27)25-9-8-21(7,11-22)12-25)17-14(3)24-26(18(17)23-16)20(4,5)6;;/h10,13H,8-9,11-12,22H2,1-7H3;2*1H
• InChIKey: CTANTPGDFRDSAT-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.45
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride?

The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride (CID 120805300) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride.

What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride?

The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride is Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)N3CCC(C)(CN)C3)c12.Cl.Cl.

What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride?

The InChIKey is CTANTPGDFRDSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.2ClH/c1-13(2)16-10-15(19(27)25-9-8-21(7,11-22)12-25)17-14(3)24-26(18(17)23-16)20(4,5)6;;/h10,13H,8-9,11-12,22H2,1-7H3;2*1H.

What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride?

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride has a molecular weight of 444.45 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 120805300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).