4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine

C34H38N6O2 — CID 157291996

IUPAC4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine
SMILESCC(N)=CC(=NC1CCCCO1)c1cccc(-c2ccccc2-c2cccc(-c3cc(C)nn3C3CCCCO3)n2)n1
InChIInChI=1S/C34H38N6O2/c1-23(35)21-31(38-33-17-5-7-19-41-33)29-15-9-13-27(36-29)25-11-3-4-12-26(25)28-14-10-16-30(37-28)32-22-24(2)39-40(32)34-18-6-8-20-42-34/h3-4,9-16,21-22,33-34H,5-8,17-20,35H2,1-2H3
InChIKeyXOPJXXLNJWSXGN-UHFFFAOYSA-N
MW562.72 g/mol
LogP6.86
Rot. Bonds7

About 4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine

4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine (PubChem CID 157291996) has the molecular formula C34H38N6O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is 4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine.

Molecular Properties

Compound Name4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine
PubChem CID157291996
Molecular FormulaC34H38N6O2
Molecular Weight562.72 g/mol
Exact Mass562.31
IUPAC Name4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine
SMILESCC(N)=CC(=NC1CCCCO1)c1cccc(-c2ccccc2-c2cccc(-c3cc(C)nn3C3CCCCO3)n2)n1
InChIInChI=1S/C34H38N6O2/c1-23(35)21-31(38-33-17-5-7-19-41-33)29-15-9-13-27(36-29)25-11-3-4-12-26(25)28-14-10-16-30(37-28)32-22-24(2)39-40(32)34-18-6-8-20-42-34/h3-4,9-16,21-22,33-34H,5-8,17-20,35H2,1-2H3
InChIKeyXOPJXXLNJWSXGN-UHFFFAOYSA-N
XLogP6.86
TPSA100.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine?
The IUPAC name of 4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine (CID 157291996) is 4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine.
What is the SMILES notation for 4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine?
The canonical SMILES for 4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine is CC(N)=CC(=NC1CCCCO1)c1cccc(-c2ccccc2-c2cccc(-c3cc(C)nn3C3CCCCO3)n2)n1.
What is the InChIKey of 4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine?
The InChIKey is XOPJXXLNJWSXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N6O2/c1-23(35)21-31(38-33-17-5-7-19-41-33)29-15-9-13-27(36-29)25-11-3-4-12-26(25)28-14-10-16-30(37-28)32-22-24(2)39-40(32)34-18-6-8-20-42-34/h3-4,9-16,21-22,33-34H,5-8,17-20,35H2,1-2H3.
What are the key properties of 4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine?
4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine has a molecular weight of 562.72 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[6-[5-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4-(oxan-2-ylimino)but-2-en-2-amine is sourced from PubChem (CID 157291996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).