4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butan-1-ol

C19H20ClN5O — CID 5330388

IUPAC4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butan-1-ol
SMILESOCCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C19H20ClN5O/c20-15-4-3-5-16(9-15)24-19-13-22-12-18(25-19)14-8-17(11-21-10-14)23-6-1-2-7-26/h3-5,8-13,23,26H,1-2,6-7H2,(H,24,25)
InChIKeyIDNNHUIRPPFJBA-UHFFFAOYSA-N
MW369.86 g/mol
LogP4.12
Rot. Bonds8

About 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butan-1-ol

4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butan-1-ol (PubChem CID 5330388) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butan-1-ol
PubChem CID5330388
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butan-1-ol
SMILESOCCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C19H20ClN5O/c20-15-4-3-5-16(9-15)24-19-13-22-12-18(25-19)14-8-17(11-21-10-14)23-6-1-2-7-26/h3-5,8-13,23,26H,1-2,6-7H2,(H,24,25)
InChIKeyIDNNHUIRPPFJBA-UHFFFAOYSA-N
XLogP4.12
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 54.12
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]butan-1-ol?
The IUPAC name of 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butan-1-ol (CID 5330388) is 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butan-1-ol.
What is the SMILES notation for 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butan-1-ol?
The canonical SMILES for 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butan-1-ol is OCCCCNc1cncc(-c2cncc(Nc3cccc(Cl)c3)n2)c1.
What is the InChIKey of 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butan-1-ol?
The InChIKey is IDNNHUIRPPFJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O/c20-15-4-3-5-16(9-15)24-19-13-22-12-18(25-19)14-8-17(11-21-10-14)23-6-1-2-7-26/h3-5,8-13,23,26H,1-2,6-7H2,(H,24,25).
What are the key properties of 4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butan-1-ol?
4-[[5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]butan-1-ol has a molecular weight of 369.86 g/mol, XLogP of 4.12, 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]butan-1-ol is sourced from PubChem (CID 5330388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).