ethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

C17H16N6O4 — CID 57385640

IUPACethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc2c(NC(=O)c3cccc(C(N)=O)c3)n[nH]c2nc1N
InChIInChI=1S/C17H16N6O4/c1-2-27-17(26)10-7-11-14(20-12(10)18)22-23-15(11)21-16(25)9-5-3-4-8(6-9)13(19)24/h3-7H,2H2,1H3,(H2,19,24)(H4,18,20,21,22,23,25)
InChIKeyCKMARWRHXXOOHZ-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.07
Rot. Bonds5

About ethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 57385640) has the molecular formula C17H16N6O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is ethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID57385640
Molecular FormulaC17H16N6O4
Molecular Weight368.35 g/mol
Exact Mass368.12
IUPAC Nameethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc2c(NC(=O)c3cccc(C(N)=O)c3)n[nH]c2nc1N
InChIInChI=1S/C17H16N6O4/c1-2-27-17(26)10-7-11-14(20-12(10)18)22-23-15(11)21-16(25)9-5-3-4-8(6-9)13(19)24/h3-7H,2H2,1H3,(H2,19,24)(H4,18,20,21,22,23,25)
InChIKeyCKMARWRHXXOOHZ-UHFFFAOYSA-N
XLogP1.07
TPSA166.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate (CID 57385640) is ethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cc2c(NC(=O)c3cccc(C(N)=O)c3)n[nH]c2nc1N.
What is the InChIKey of ethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is CKMARWRHXXOOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O4/c1-2-27-17(26)10-7-11-14(20-12(10)18)22-23-15(11)21-16(25)9-5-3-4-8(6-9)13(19)24/h3-7H,2H2,1H3,(H2,19,24)(H4,18,20,21,22,23,25).
What are the key properties of ethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 368.35 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-3-[(3-carbamoylbenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 57385640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).