1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine

C38H46N6O2 — CID 154006949

IUPAC1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine
SMILESCCC(N)=C(C)C(=NC1CCCCO1)c1cccc(-c2cccc(-c3cccc(-c4c(C)c(CC)nn4C4CCCCO4)n3)c2)n1
InChIInChI=1S/C38H46N6O2/c1-5-29(39)25(3)37(42-35-20-7-9-22-45-35)33-18-12-16-31(40-33)27-14-11-15-28(24-27)32-17-13-19-34(41-32)38-26(4)30(6-2)43-44(38)36-21-8-10-23-46-36/h11-19,24,35-36H,5-10,20-23,39H2,1-4H3
InChIKeyNXOXRWWKGRKQSX-UHFFFAOYSA-N
MW618.83 g/mol
LogP8.20
Rot. Bonds9

About 1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine

1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine (PubChem CID 154006949) has the molecular formula C38H46N6O2 and a molecular weight of 618.83 g/mol. Its IUPAC name is 1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine.

Molecular Properties

Compound Name1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine
PubChem CID154006949
Molecular FormulaC38H46N6O2
Molecular Weight618.83 g/mol
Exact Mass618.37
IUPAC Name1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine
SMILESCCC(N)=C(C)C(=NC1CCCCO1)c1cccc(-c2cccc(-c3cccc(-c4c(C)c(CC)nn4C4CCCCO4)n3)c2)n1
InChIInChI=1S/C38H46N6O2/c1-5-29(39)25(3)37(42-35-20-7-9-22-45-35)33-18-12-16-31(40-33)27-14-11-15-28(24-27)32-17-13-19-34(41-32)38-26(4)30(6-2)43-44(38)36-21-8-10-23-46-36/h11-19,24,35-36H,5-10,20-23,39H2,1-4H3
InChIKeyNXOXRWWKGRKQSX-UHFFFAOYSA-N
XLogP8.20
TPSA100.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine?
The IUPAC name of 1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine (CID 154006949) is 1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine.
What is the SMILES notation for 1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine?
The canonical SMILES for 1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine is CCC(N)=C(C)C(=NC1CCCCO1)c1cccc(-c2cccc(-c3cccc(-c4c(C)c(CC)nn4C4CCCCO4)n3)c2)n1.
What is the InChIKey of 1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine?
The InChIKey is NXOXRWWKGRKQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N6O2/c1-5-29(39)25(3)37(42-35-20-7-9-22-45-35)33-18-12-16-31(40-33)27-14-11-15-28(24-27)32-17-13-19-34(41-32)38-26(4)30(6-2)43-44(38)36-21-8-10-23-46-36/h11-19,24,35-36H,5-10,20-23,39H2,1-4H3.
What are the key properties of 1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine?
1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine has a molecular weight of 618.83 g/mol, XLogP of 8.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[6-[5-ethyl-4-methyl-2-(oxan-2-yl)pyrazol-3-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-2-methyl-1-(oxan-2-ylimino)pent-2-en-3-amine is sourced from PubChem (CID 154006949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).