tert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate

C21H33N5O3 — CID 86956659

About tert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate

tert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate (PubChem CID 86956659) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate
• PubChem CID: 86956659
• Molecular Formula: C21H33N5O3
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.26
• IUPAC Name: tert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate
• SMILES: Cc1cc(C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C)c2cnn(C(C)C)c2n1
• InChI: InChI=1S/C21H33N5O3/c1-12(2)17(25-20(28)29-21(6,7)8)11-22-19(27)15-9-14(5)24-18-16(15)10-23-26(18)13(3)4/h9-10,12-13,17H,11H2,1-8H3,(H,22,27)(H,25,28)
• InChIKey: YTLBZCAWZNQDBD-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate (CID 86956659) is tert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate is Cc1cc(C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C)c2cnn(C(C)C)c2n1.

What is the InChIKey of tert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate?

The InChIKey is YTLBZCAWZNQDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-12(2)17(25-20(28)29-21(6,7)8)11-22-19(27)15-9-14(5)24-18-16(15)10-23-26(18)13(3)4/h9-10,12-13,17H,11H2,1-8H3,(H,22,27)(H,25,28).

What are the key properties of tert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate?

tert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate has a molecular weight of 403.53 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 86956659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).