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

C18H18ClN5O — CID 5330404

IUPAC3-[[4-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1cnccc1-c1cncc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C18H18ClN5O/c19-13-3-1-4-14(9-13)23-18-12-21-11-17(24-18)15-5-7-20-10-16(15)22-6-2-8-25/h1,3-5,7,9-12,22,25H,2,6,8H2,(H,23,24)
InChIKeyNNXZUOFTJNBGTK-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.73
Rot. Bonds7

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

3-[[4-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol (PubChem CID 5330404) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-[[4-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol
PubChem CID5330404
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name3-[[4-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol
SMILESOCCCNc1cnccc1-c1cncc(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C18H18ClN5O/c19-13-3-1-4-14(9-13)23-18-12-21-11-17(24-18)15-5-7-20-10-16(15)22-6-2-8-25/h1,3-5,7,9-12,22,25H,2,6,8H2,(H,23,24)
InChIKeyNNXZUOFTJNBGTK-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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Related Compounds

Cgp-60474
CID 644215
4-N-(3-chlorophenyl)-6-N-methylpyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328373
Pyrazine-Pyridine Biheteroaryl 11
CID 5330359
Pyrazine-Pyridine Biheteroaryl 20
CID 5330362
Pyrazine-Pyridine Biheteroaryl 24
CID 5330363
Pyrazine-Pyridine Biheteroaryl 28
CID 5330364
Pyrazine-Pyridine Biheteroaryl 38
CID 5330368
Pyrazine-Pyridine Biheteroaryl 40
CID 5330369
Pyrazine-Pyridine Biheteroaryl 44
CID 5330372
Pyrazine-Pyridine Biheteroaryl 45
CID 5330373
Pyrazine-Pyridine Biheteroaryl 46
CID 5330374
Pyrazine-Pyridine Biheteroaryl 50
CID 5330378

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol?
The IUPAC name of 3-[[4-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol (CID 5330404) is 3-[[4-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol is OCCCNc1cnccc1-c1cncc(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 3-[[4-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol?
The InChIKey is NNXZUOFTJNBGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c19-13-3-1-4-14(9-13)23-18-12-21-11-17(24-18)15-5-7-20-10-16(15)22-6-2-8-25/h1,3-5,7,9-12,22,25H,2,6,8H2,(H,23,24).
What are the key properties of 3-[[4-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol?
3-[[4-[6-(3-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-[[4-[6-(3-chloroanilino)pyrazin-2-yl]-3-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 5330404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).