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

C18H19ClN6O — CID 5330396

IUPAC3-[[6-amino-5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol
SMILESNc1ncc(NCCCO)cc1-c1cncc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C18H19ClN6O/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,(H2,20,23)(H,24,25)
InChIKeyHWMHBHCITCJTIA-UHFFFAOYSA-N
MW370.84 g/mol
LogP3.31
Rot. Bonds7

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

3-[[6-amino-5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol (PubChem CID 5330396) has the molecular formula C18H19ClN6O and a molecular weight of 370.84 g/mol. Its IUPAC name is 3-[[6-amino-5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-amino-5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol
PubChem CID5330396
Molecular FormulaC18H19ClN6O
Molecular Weight370.84 g/mol
Exact Mass370.13
IUPAC Name3-[[6-amino-5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol
SMILESNc1ncc(NCCCO)cc1-c1cncc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C18H19ClN6O/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,(H2,20,23)(H,24,25)
InChIKeyHWMHBHCITCJTIA-UHFFFAOYSA-N
XLogP3.31
TPSA108.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[[6-amino-5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol?
The IUPAC name of 3-[[6-amino-5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol (CID 5330396) is 3-[[6-amino-5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[6-amino-5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 3-[[6-amino-5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol is Nc1ncc(NCCCO)cc1-c1cncc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 3-[[6-amino-5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol?
The InChIKey is HWMHBHCITCJTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O/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,(H2,20,23)(H,24,25).
What are the key properties of 3-[[6-amino-5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol?
3-[[6-amino-5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol has a molecular weight of 370.84 g/mol, XLogP of 3.31, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-5-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 5330396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).