4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid

C25H23N5O2 — CID 86293392

IUPAC4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H23N5O2/c31-25(32)18-8-6-17(7-9-18)21-12-20-19(10-11-27-24(20)30-21)22-14-26-15-23(29-22)28-13-16-4-2-1-3-5-16/h1-6,10-12,14-15,18H,7-9,13H2,(H,27,30)(H,28,29)(H,31,32)
InChIKeyHPPHPILZEJVMBJ-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.90
Rot. Bonds6

About 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid

4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 86293392) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID86293392
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC Name4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1
InChIInChI=1S/C25H23N5O2/c31-25(32)18-8-6-17(7-9-18)21-12-20-19(10-11-27-24(20)30-21)22-14-26-15-23(29-22)28-13-16-4-2-1-3-5-16/h1-6,10-12,14-15,18H,7-9,13H2,(H,27,30)(H,28,29)(H,31,32)
InChIKeyHPPHPILZEJVMBJ-UHFFFAOYSA-N
XLogP4.90
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid (CID 86293392) is 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(c2cc3c(-c4cncc(NCc5ccccc5)n4)ccnc3[nH]2)CC1.
What is the InChIKey of 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HPPHPILZEJVMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c31-25(32)18-8-6-17(7-9-18)21-12-20-19(10-11-27-24(20)30-21)22-14-26-15-23(29-22)28-13-16-4-2-1-3-5-16/h1-6,10-12,14-15,18H,7-9,13H2,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid?
4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 425.49 g/mol, XLogP of 4.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(benzylamino)pyrazin-2-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 86293392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).