3-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-6-fluoro-3-pyridinyl]amino]propan-1-ol

C18H17ClFN5O — CID 5330394

IUPAC3-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-6-fluoro-3-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1cnc(F)c(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C18H17ClFN5O/c19-12-3-1-4-13(7-12)24-17-11-21-10-16(25-17)15-8-14(9-23-18(15)20)22-5-2-6-26/h1,3-4,7-11,22,26H,2,5-6H2,(H,24,25)
InChIKeyCWLYLDIPBOBIFQ-UHFFFAOYSA-N
MW373.82 g/mol
LogP3.87
Rot. Bonds7

About 3-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-6-fluoro-3-pyridinyl]amino]propan-1-ol

3-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-6-fluoro-3-pyridinyl]amino]propan-1-ol (PubChem CID 5330394) has the molecular formula C18H17ClFN5O and a molecular weight of 373.82 g/mol. Its IUPAC name is 3-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-6-fluoro-3-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-6-fluoro-3-pyridinyl]amino]propan-1-ol
PubChem CID5330394
Molecular FormulaC18H17ClFN5O
Molecular Weight373.82 g/mol
Exact Mass373.11
IUPAC Name3-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-6-fluoro-3-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1cnc(F)c(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C18H17ClFN5O/c19-12-3-1-4-13(7-12)24-17-11-21-10-16(25-17)15-8-14(9-23-18(15)20)22-5-2-6-26/h1,3-4,7-11,22,26H,2,5-6H2,(H,24,25)
InChIKeyCWLYLDIPBOBIFQ-UHFFFAOYSA-N
XLogP3.87
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-6-fluoro-3-pyridinyl]amino]propan-1-ol?
The IUPAC name of 3-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-6-fluoro-3-pyridinyl]amino]propan-1-ol (CID 5330394) is 3-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-6-fluoro-3-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-6-fluoro-3-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 3-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-6-fluoro-3-pyridinyl]amino]propan-1-ol is OCCCNc1cnc(F)c(-c2cncc(Nc3cccc(Cl)c3)n2)c1.
What is the InChIKey of 3-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-6-fluoro-3-pyridinyl]amino]propan-1-ol?
The InChIKey is CWLYLDIPBOBIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O/c19-12-3-1-4-13(7-12)24-17-11-21-10-16(25-17)15-8-14(9-23-18(15)20)22-5-2-6-26/h1,3-4,7-11,22,26H,2,5-6H2,(H,24,25).
What are the key properties of 3-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-6-fluoro-3-pyridinyl]amino]propan-1-ol?
3-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-6-fluoro-3-pyridinyl]amino]propan-1-ol has a molecular weight of 373.82 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-6-fluoro-3-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 5330394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).