5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine

C22H25N7O — CID 140756685

IUPAC5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3ccc(C4CCNCC4)cc3OC(C)C)[nH]n2)cn1
InChIInChI=1S/C22H25N7O/c1-14(2)30-19-10-16(15-6-8-24-9-7-15)4-5-17(19)18-11-20(29-28-18)27-22-13-25-21(23-3)12-26-22/h4-5,10-15,24H,6-9H2,1-2H3,(H2,26,27,28,29)
InChIKeyOCXJJVDLTPSLQR-UHFFFAOYSA-N
MW403.49 g/mol
LogP4.42
Rot. Bonds6

About 5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine

5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine (PubChem CID 140756685) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine
PubChem CID140756685
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine
SMILES[C-]#[N+]c1cnc(Nc2cc(-c3ccc(C4CCNCC4)cc3OC(C)C)[nH]n2)cn1
InChIInChI=1S/C22H25N7O/c1-14(2)30-19-10-16(15-6-8-24-9-7-15)4-5-17(19)18-11-20(29-28-18)27-22-13-25-21(23-3)12-26-22/h4-5,10-15,24H,6-9H2,1-2H3,(H2,26,27,28,29)
InChIKeyOCXJJVDLTPSLQR-UHFFFAOYSA-N
XLogP4.42
TPSA92.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine with MolForge

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Related Compounds

N-[5-(5-chloro-2-methoxy-4-piperidin-4-ylphenyl)-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756678
5-isocyano-N-[5-[2-methoxy-4-[(3R)-1-propan-2-ylpyrrolidin-3-yl]oxyphenyl]-1H-pyrazol-3-yl]pyrazin-2-amine
CID 140756679
N-[5-[4-[(benzylamino)methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756669
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-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
N-[5-[2-fluoro-6-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrazol-3-yl]-5-isocyanopyrazin-2-amine
CID 140756683
4-(3-methyl-4-propan-2-yloxyphenyl)azepane
CID 82296050
N-[5-(2-methoxy-4-piperidin-4-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine
CID 141463301
4-(6-propan-2-yloxynaphthalen-2-yl)piperidine
CID 146675177
5-bromo-2-isocyanopyridine;tert-butyl 4-[4-(3-amino-1H-pyrazol-5-yl)-3-methoxyphenyl]piperazine-1-carboxylate;tert-butyl 4-[4-[3-[(6-isocyano-3-pyridinyl)amino]-1H-pyrazol-5-yl]-3-methoxyphenyl]piperazine-1-carboxylate;6-isocyano-N-[5-[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]-1H-pyrazol-3-yl]pyridin-3-amine;6-isocyano-N-[5-(2-methoxy-4-piperazin-1-ylphenyl)-1H-pyrazol-3-yl]pyridin-3-amine
CID 158691392
5-[[5-[4-[[(1-cyclopropyl-2-oxo-1-piperidin-4-ylethyl)amino]methyl]-2-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
CID 118294766

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine?
The IUPAC name of 5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine (CID 140756685) is 5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine.
What is the SMILES notation for 5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine?
The canonical SMILES for 5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine is [C-]#[N+]c1cnc(Nc2cc(-c3ccc(C4CCNCC4)cc3OC(C)C)[nH]n2)cn1.
What is the InChIKey of 5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine?
The InChIKey is OCXJJVDLTPSLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-14(2)30-19-10-16(15-6-8-24-9-7-15)4-5-17(19)18-11-20(29-28-18)27-22-13-25-21(23-3)12-26-22/h4-5,10-15,24H,6-9H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine?
5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine has a molecular weight of 403.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-N-[5-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]pyrazin-2-amine is sourced from PubChem (CID 140756685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).