5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine

C22H25N7O2 — CID 140756679

IUPAC5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3ccc(O[C@@H]4CCN(C(C)C)C4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C22H25N7O2/c1-14(2)29-8-7-16(13-29)31-15-5-6-17(19(9-15)30-4)18-10-20(28-27-18)26-22-12-24-21(23-3)11-25-22/h5-6,9-12,14,16H,7-8,13H2,1-2,4H3,(H2,25,26,27,28)/t16-/m1/s1
InChIKeyLLYHEWOVXBUDRZ-MRXNPFEDSA-N
MW419.49 g/mol
LogP4.03
Rot. Bonds7

About 5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine

5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine (PubChem CID 140756679) has the molecular formula C22H25N7O2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine
PubChem CID140756679
Molecular FormulaC22H25N7O2
Molecular Weight419.49 g/mol
Exact Mass419.21
IUPAC Name5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3ccc(O[C@@H]4CCN(C(C)C)C4)cc3OC)[nH]n2)cn1
InChIInChI=1S/C22H25N7O2/c1-14(2)29-8-7-16(13-29)31-15-5-6-17(19(9-15)30-4)18-10-20(28-27-18)26-22-12-24-21(23-3)11-25-22/h5-6,9-12,14,16H,7-8,13H2,1-2,4H3,(H2,25,26,27,28)/t16-/m1/s1
InChIKeyLLYHEWOVXBUDRZ-MRXNPFEDSA-N
XLogP4.03
TPSA92.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-[[5-[2-methoxy-4-[[(3S)-1-propan-2-ylpyrrolidin-3-yl]oxymethyl]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294914
N-[5-[4-(3,3-dimethylpiperazin-1-yl)-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756708
N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756683
N-[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine
CID 141463301
N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756669
5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine
CID 140756685
N-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756678
N-[5-(2-fluoro-6-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756722
N-[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine;methane
CID 159678727
5-[[5-[2-methoxy-4-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]phenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294952
3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 141463314
3-[[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile;hydrochloride
CID 141463313

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine?
The IUPAC name of 5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine (CID 140756679) is 5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine.
What is the SMILES notation for 5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine?
The canonical SMILES for 5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine is [C-]#[N+]c1cnc(Nc2cc(-c3ccc(O[C@@H]4CCN(C(C)C)C4)cc3OC)[nH]n2)cn1.
What is the InChIKey of 5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine?
The InChIKey is LLYHEWOVXBUDRZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N7O2/c1-14(2)29-8-7-16(13-29)31-15-5-6-17(19(9-15)30-4)18-10-20(28-27-18)26-22-12-24-21(23-3)11-25-22/h5-6,9-12,14,16H,7-8,13H2,1-2,4H3,(H2,25,26,27,28)/t16-/m1/s1.
What are the key properties of 5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine?
5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine has a molecular weight of 419.49 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine is sourced from PubChem (CID 140756679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).