4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine

C25H28N6O — CID 91801108

IUPAC4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine
SMILES[C-]#[N+]c1cc(-c2ccnc(Nc3ccn(C4CCNCC4)n3)c2)ccc1OCC1CCC1
InChIInChI=1S/C25H28N6O/c1-26-22-15-19(5-6-23(22)32-17-18-3-2-4-18)20-7-13-28-25(16-20)29-24-10-14-31(30-24)21-8-11-27-12-9-21/h5-7,10,13-16,18,21,27H,2-4,8-9,11-12,17H2,(H,28,29,30)
InChIKeyXEHKYAPSLVQNOG-UHFFFAOYSA-N
MW428.54 g/mol
LogP5.34
Rot. Bonds7

About 4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine

4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine (PubChem CID 91801108) has the molecular formula C25H28N6O and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine
PubChem CID91801108
Molecular FormulaC25H28N6O
Molecular Weight428.54 g/mol
Exact Mass428.23
IUPAC Name4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine
SMILES[C-]#[N+]c1cc(-c2ccnc(Nc3ccn(C4CCNCC4)n3)c2)ccc1OCC1CCC1
InChIInChI=1S/C25H28N6O/c1-26-22-15-19(5-6-23(22)32-17-18-3-2-4-18)20-7-13-28-25(16-20)29-24-10-14-31(30-24)21-8-11-27-12-9-21/h5-7,10,13-16,18,21,27H,2-4,8-9,11-12,17H2,(H,28,29,30)
InChIKeyXEHKYAPSLVQNOG-UHFFFAOYSA-N
XLogP5.34
TPSA68.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.54
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine?
The IUPAC name of 4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine (CID 91801108) is 4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine?
The canonical SMILES for 4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine is [C-]#[N+]c1cc(-c2ccnc(Nc3ccn(C4CCNCC4)n3)c2)ccc1OCC1CCC1.
What is the InChIKey of 4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine?
The InChIKey is XEHKYAPSLVQNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O/c1-26-22-15-19(5-6-23(22)32-17-18-3-2-4-18)20-7-13-28-25(16-20)29-24-10-14-31(30-24)21-8-11-27-12-9-21/h5-7,10,13-16,18,21,27H,2-4,8-9,11-12,17H2,(H,28,29,30).
What are the key properties of 4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine?
4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine has a molecular weight of 428.54 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclobutylmethoxy)-3-isocyanophenyl]-N-(1-piperidin-4-ylpyrazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 91801108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).