3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid

C19H24N4O2 — CID 72190754

IUPAC3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid
SMILESC[C@H](C1CCCCC1)NC2=NC(=CN=C2N)C3=CC(=CC=C3)C(=O)O
InChIInChI=1S/C19H24N4O2/c1-12(13-6-3-2-4-7-13)22-18-17(20)21-11-16(23-18)14-8-5-9-15(10-14)19(24)25/h5,8-13H,2-4,6-7H2,1H3,(H2,20,21)(H,22,23)(H,24,25)/t12-/m1/s1
InChIKeyAFFMWKAYXLJTRP-GFCCVEGCSA-N
MW340.40 g/mol
LogP3.70
Rot. Bonds5

About 3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid

3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid (PubChem CID 72190754) has the molecular formula C19H24N4O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid
PubChem CID72190754
Molecular FormulaC19H24N4O2
Molecular Weight340.40 g/mol
Exact Mass340.19
IUPAC Name3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid
SMILESC[C@H](C1CCCCC1)NC2=NC(=CN=C2N)C3=CC(=CC=C3)C(=O)O
InChIInChI=1S/C19H24N4O2/c1-12(13-6-3-2-4-7-13)22-18-17(20)21-11-16(23-18)14-8-5-9-15(10-14)19(24)25/h5,8-13H,2-4,6-7H2,1H3,(H2,20,21)(H,22,23)(H,24,25)/t12-/m1/s1
InChIKeyAFFMWKAYXLJTRP-GFCCVEGCSA-N
XLogP3.70
TPSA101.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity441

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid?
The IUPAC name of 3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid (CID 72190754) is 3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid is C[C@H](C1CCCCC1)NC2=NC(=CN=C2N)C3=CC(=CC=C3)C(=O)O.
What is the InChIKey of 3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid?
The InChIKey is AFFMWKAYXLJTRP-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-12(13-6-3-2-4-7-13)22-18-17(20)21-11-16(23-18)14-8-5-9-15(10-14)19(24)25/h5,8-13H,2-4,6-7H2,1H3,(H2,20,21)(H,22,23)(H,24,25)/t12-/m1/s1.
What are the key properties of 3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid?
3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid has a molecular weight of 340.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-6-[[(1R)-1-cyclohexylethyl]amino]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 72190754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).