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

C18H18ClN5O — CID 5330361

IUPAC3-[[5-[6-(2-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1cncc(-c2cncc(Nc3ccccc3Cl)n2)c1
InChIInChI=1S/C18H18ClN5O/c19-15-4-1-2-5-16(15)23-18-12-21-11-17(24-18)13-8-14(10-20-9-13)22-6-3-7-25/h1-2,4-5,8-12,22,25H,3,6-7H2,(H,23,24)
InChIKeyOQNHOXSUGWCWDP-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.73
Rot. Bonds7

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

3-[[5-[6-(2-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol (PubChem CID 5330361) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-[[5-[6-(2-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-[6-(2-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol
PubChem CID5330361
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name3-[[5-[6-(2-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1cncc(-c2cncc(Nc3ccccc3Cl)n2)c1
InChIInChI=1S/C18H18ClN5O/c19-15-4-1-2-5-16(15)23-18-12-21-11-17(24-18)13-8-14(10-20-9-13)22-6-3-7-25/h1-2,4-5,8-12,22,25H,3,6-7H2,(H,23,24)
InChIKeyOQNHOXSUGWCWDP-UHFFFAOYSA-N
XLogP3.73
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.73
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 3-[[5-[6-(2-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol?
The IUPAC name of 3-[[5-[6-(2-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol (CID 5330361) is 3-[[5-[6-(2-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[5-[6-(2-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 3-[[5-[6-(2-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol is OCCCNc1cncc(-c2cncc(Nc3ccccc3Cl)n2)c1.
What is the InChIKey of 3-[[5-[6-(2-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol?
The InChIKey is OQNHOXSUGWCWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c19-15-4-1-2-5-16(15)23-18-12-21-11-17(24-18)13-8-14(10-20-9-13)22-6-3-7-25/h1-2,4-5,8-12,22,25H,3,6-7H2,(H,23,24).
What are the key properties of 3-[[5-[6-(2-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol?
3-[[5-[6-(2-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol has a molecular weight of 355.83 g/mol, XLogP of 3.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[6-(2-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 5330361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).