5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

C20H21N7O2 — CID 170070430

IUPAC5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(C)cc(OC2CC(N)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C20H21N7O2/c1-11-3-16(28-2)20(17(4-11)29-14-5-12(22)6-14)15-7-18(27-26-15)25-19-10-23-13(8-21)9-24-19/h3-4,7,9-10,12,14H,5-6,22H2,1-2H3,(H2,24,25,26,27)
InChIKeyWMJOXNJSRDXGKY-UHFFFAOYSA-N
MW391.44 g/mol
LogP2.67
Rot. Bonds6

About 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 170070430) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
PubChem CID170070430
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
SMILESCOc1cc(C)cc(OC2CC(N)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1
InChIInChI=1S/C20H21N7O2/c1-11-3-16(28-2)20(17(4-11)29-14-5-12(22)6-14)15-7-18(27-26-15)25-19-10-23-13(8-21)9-24-19/h3-4,7,9-10,12,14H,5-6,22H2,1-2H3,(H2,24,25,26,27)
InChIKeyWMJOXNJSRDXGKY-UHFFFAOYSA-N
XLogP2.67
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The IUPAC name of 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile (CID 170070430) is 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(C)cc(OC2CC(N)C2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1.
What is the InChIKey of 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
The InChIKey is WMJOXNJSRDXGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-11-3-16(28-2)20(17(4-11)29-14-5-12(22)6-14)15-7-18(27-26-15)25-19-10-23-13(8-21)9-24-19/h3-4,7,9-10,12,14H,5-6,22H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile?
5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 391.44 g/mol, XLogP of 2.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[2-(3-aminocyclobutyl)oxy-6-methoxy-4-methylphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 170070430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).