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

IUPACtert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate
SMILESCc1cc(C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C)c2cnn(C(C)C)c2n1
InChIInChI=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)
InChIKeyYTLBZCAWZNQDBD-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.60
Rot. Bonds6

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 Nametert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate
PubChem CID86956659
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Nametert-butyl N-[3-methyl-1-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]butan-2-yl]carbamate
SMILESCc1cc(C(=O)NCC(NC(=O)OC(C)(C)C)C(C)C)c2cnn(C(C)C)c2n1
InChIInChI=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)
InChIKeyYTLBZCAWZNQDBD-UHFFFAOYSA-N
XLogP3.60
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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).