5-[[5-[2-(3-aminopropoxy)-6-chloro-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

C17H21ClN8O2 — CID 167844782

IUPAC5-[[5-[2-(3-aminopropoxy)-6-chloro-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(Cl)nc(OCCCN)c1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C17H21ClN8O2/c1-27-12-6-13(18)23-17(28-4-2-3-19)16(12)11-5-14(26-25-11)24-15-9-21-10(7-20)8-22-15/h6,8-9,11,14,25-26H,2-5,19H2,1H3,(H,22,24)
InChIKeyIBBGSXDOKXPXPI-UHFFFAOYSA-N
MW404.86 g/mol
LogP1.11
Rot. Bonds8

About 5-[[5-[2-(3-aminopropoxy)-6-chloro-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-(3-aminopropoxy)-6-chloro-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 167844782) has the molecular formula C17H21ClN8O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is 5-[[5-[2-(3-aminopropoxy)-6-chloro-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[2-(3-aminopropoxy)-6-chloro-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID167844782
Molecular FormulaC17H21ClN8O2
Molecular Weight404.86 g/mol
Exact Mass404.15
IUPAC Name5-[[5-[2-(3-aminopropoxy)-6-chloro-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(Cl)nc(OCCCN)c1C1CC(Nc2cnc(C#N)cn2)NN1
InChIInChI=1S/C17H21ClN8O2/c1-27-12-6-13(18)23-17(28-4-2-3-19)16(12)11-5-14(26-25-11)24-15-9-21-10(7-20)8-22-15/h6,8-9,11,14,25-26H,2-5,19H2,1H3,(H,22,24)
InChIKeyIBBGSXDOKXPXPI-UHFFFAOYSA-N
XLogP1.11
TPSA143.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 5-[[5-[2-(3-aminopropoxy)-6-chloro-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[2-(3-aminopropoxy)-6-chloro-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 167844782) is 5-[[5-[2-(3-aminopropoxy)-6-chloro-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[2-(3-aminopropoxy)-6-chloro-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[2-(3-aminopropoxy)-6-chloro-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(Cl)nc(OCCCN)c1C1CC(Nc2cnc(C#N)cn2)NN1.
What is the InChIKey of 5-[[5-[2-(3-aminopropoxy)-6-chloro-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is IBBGSXDOKXPXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN8O2/c1-27-12-6-13(18)23-17(28-4-2-3-19)16(12)11-5-14(26-25-11)24-15-9-21-10(7-20)8-22-15/h6,8-9,11,14,25-26H,2-5,19H2,1H3,(H,22,24).
What are the key properties of 5-[[5-[2-(3-aminopropoxy)-6-chloro-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[2-(3-aminopropoxy)-6-chloro-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 404.86 g/mol, XLogP of 1.11, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-(3-aminopropoxy)-6-chloro-4-methoxy-3-pyridinyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 167844782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).