N-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide

C21H27N5O2 — CID 142872842

IUPACN-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC[C@@H](COC)Nc1c(C(=O)NCc2ccccc2)cnc2c1cnn2CC
InChIInChI=1S/C21H27N5O2/c1-4-16(14-28-3)25-19-17-13-24-26(5-2)20(17)22-12-18(19)21(27)23-11-15-9-7-6-8-10-15/h6-10,12-13,16H,4-5,11,14H2,1-3H3,(H,22,25)(H,23,27)/t16-/m0/s1
InChIKeyODHNMBHVANLJNM-INIZCTEOSA-N
MW381.48 g/mol
LogP3.22
Rot. Bonds9

About N-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide

N-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 142872842) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID142872842
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCC[C@@H](COC)Nc1c(C(=O)NCc2ccccc2)cnc2c1cnn2CC
InChIInChI=1S/C21H27N5O2/c1-4-16(14-28-3)25-19-17-13-24-26(5-2)20(17)22-12-18(19)21(27)23-11-15-9-7-6-8-10-15/h6-10,12-13,16H,4-5,11,14H2,1-3H3,(H,22,25)(H,23,27)/t16-/m0/s1
InChIKeyODHNMBHVANLJNM-INIZCTEOSA-N
XLogP3.22
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of N-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide (CID 142872842) is N-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for N-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for N-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide is CC[C@@H](COC)Nc1c(C(=O)NCc2ccccc2)cnc2c1cnn2CC.
What is the InChIKey of N-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is ODHNMBHVANLJNM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-4-16(14-28-3)25-19-17-13-24-26(5-2)20(17)22-12-18(19)21(27)23-11-15-9-7-6-8-10-15/h6-10,12-13,16H,4-5,11,14H2,1-3H3,(H,22,25)(H,23,27)/t16-/m0/s1.
What are the key properties of N-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide?
N-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 142872842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).