4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butanoic acid

C19H18ClN5O2 — CID 5330386

IUPAC4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butanoic acid
SMILESO=C(O)CCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C19H18ClN5O2/c20-14-3-1-4-15(8-14)24-18-12-22-11-17(25-18)13-7-16(10-21-9-13)23-6-2-5-19(26)27/h1,3-4,7-12,23H,2,5-6H2,(H,24,25)(H,26,27)
InChIKeyUVRBDUNZSLJHHW-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.21
Rot. Bonds8

About 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butanoic acid

4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butanoic acid (PubChem CID 5330386) has the molecular formula C19H18ClN5O2 and a molecular weight of 383.84 g/mol. Its IUPAC name is 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butanoic acid
PubChem CID5330386
Molecular FormulaC19H18ClN5O2
Molecular Weight383.84 g/mol
Exact Mass383.11
IUPAC Name4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butanoic acid
SMILESO=C(O)CCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C19H18ClN5O2/c20-14-3-1-4-15(8-14)24-18-12-22-11-17(25-18)13-7-16(10-21-9-13)23-6-2-5-19(26)27/h1,3-4,7-12,23H,2,5-6H2,(H,24,25)(H,26,27)
InChIKeyUVRBDUNZSLJHHW-UHFFFAOYSA-N
XLogP4.21
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butanoic acid?
The IUPAC name of 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butanoic acid (CID 5330386) is 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butanoic acid.
What is the SMILES notation for 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butanoic acid?
The canonical SMILES for 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butanoic acid is O=C(O)CCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1.
What is the InChIKey of 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butanoic acid?
The InChIKey is UVRBDUNZSLJHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2/c20-14-3-1-4-15(8-14)24-18-12-22-11-17(25-18)13-7-16(10-21-9-13)23-6-2-5-19(26)27/h1,3-4,7-12,23H,2,5-6H2,(H,24,25)(H,26,27).
What are the key properties of 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butanoic acid?
4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butanoic acid has a molecular weight of 383.84 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butanoic acid is sourced from PubChem (CID 5330386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).