5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride

C18H21Cl2N7O2 — CID 46700755

IUPAC5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride
SMILESCOc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.Cl.Cl
InChIInChI=1S/C18H19N7O2.2ClH/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17;;/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25);2*1H
InChIKeyKMEIPKXRCJTZBZ-UHFFFAOYSA-N
MW438.32 g/mol
LogP3.06
Rot. Bonds8

About 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride

5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride (PubChem CID 46700755) has the molecular formula C18H21Cl2N7O2 and a molecular weight of 438.32 g/mol. Its IUPAC name is 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride
PubChem CID46700755
Molecular FormulaC18H21Cl2N7O2
Molecular Weight438.32 g/mol
Exact Mass437.11
IUPAC Name5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride
SMILESCOc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.Cl.Cl
InChIInChI=1S/C18H19N7O2.2ClH/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17;;/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25);2*1H
InChIKeyKMEIPKXRCJTZBZ-UHFFFAOYSA-N
XLogP3.06
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.32
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride?
The IUPAC name of 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride (CID 46700755) is 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride.
What is the SMILES notation for 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride?
The canonical SMILES for 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride is COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.Cl.Cl.
What is the InChIKey of 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride?
The InChIKey is KMEIPKXRCJTZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2.2ClH/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17;;/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25);2*1H.
What are the key properties of 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride?
5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride has a molecular weight of 438.32 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;dihydrochloride is sourced from PubChem (CID 46700755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).