1-[6-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-1-(oxan-2-ylimino)pent-2-en-3-amine

C40H50N6O2 — CID 154006942

IUPAC1-[6-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-1-(oxan-2-ylimino)pent-2-en-3-amine
SMILESCC(C)(C)C(N)=CC(=NC1CCCCO1)c1cccc(-c2ccccc2-c2cccc(-c3cc(C(C)(C)C)nn3C3CCCCO3)n2)n1
InChIInChI=1S/C40H50N6O2/c1-39(2,3)35(41)25-33(44-37-21-9-11-23-47-37)31-19-13-17-29(42-31)27-15-7-8-16-28(27)30-18-14-20-32(43-30)34-26-36(40(4,5)6)45-46(34)38-22-10-12-24-48-38/h7-8,13-20,25-26,37-38H,9-12,21-24,41H2,1-6H3
InChIKeyWPUNQEIAWKMMDI-UHFFFAOYSA-N
MW646.88 g/mol
LogP8.88
Rot. Bonds7

About 1-[6-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-1-(oxan-2-ylimino)pent-2-en-3-amine

1-[6-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-1-(oxan-2-ylimino)pent-2-en-3-amine (PubChem CID 154006942) has the molecular formula C40H50N6O2 and a molecular weight of 646.88 g/mol. Its IUPAC name is 1-[6-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-1-(oxan-2-ylimino)pent-2-en-3-amine.

Molecular Properties

Compound Name1-[6-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-1-(oxan-2-ylimino)pent-2-en-3-amine
PubChem CID154006942
Molecular FormulaC40H50N6O2
Molecular Weight646.88 g/mol
Exact Mass646.40
IUPAC Name1-[6-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-1-(oxan-2-ylimino)pent-2-en-3-amine
SMILESCC(C)(C)C(N)=CC(=NC1CCCCO1)c1cccc(-c2ccccc2-c2cccc(-c3cc(C(C)(C)C)nn3C3CCCCO3)n2)n1
InChIInChI=1S/C40H50N6O2/c1-39(2,3)35(41)25-33(44-37-21-9-11-23-47-37)31-19-13-17-29(42-31)27-15-7-8-16-28(27)30-18-14-20-32(43-30)34-26-36(40(4,5)6)45-46(34)38-22-10-12-24-48-38/h7-8,13-20,25-26,37-38H,9-12,21-24,41H2,1-6H3
InChIKeyWPUNQEIAWKMMDI-UHFFFAOYSA-N
XLogP8.88
TPSA100.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[6-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-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-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-1-(oxan-2-ylimino)pent-2-en-3-amine?
The IUPAC name of 1-[6-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-1-(oxan-2-ylimino)pent-2-en-3-amine (CID 154006942) is 1-[6-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-1-(oxan-2-ylimino)pent-2-en-3-amine.
What is the SMILES notation for 1-[6-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-1-(oxan-2-ylimino)pent-2-en-3-amine?
The canonical SMILES for 1-[6-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-1-(oxan-2-ylimino)pent-2-en-3-amine is CC(C)(C)C(N)=CC(=NC1CCCCO1)c1cccc(-c2ccccc2-c2cccc(-c3cc(C(C)(C)C)nn3C3CCCCO3)n2)n1.
What is the InChIKey of 1-[6-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-1-(oxan-2-ylimino)pent-2-en-3-amine?
The InChIKey is WPUNQEIAWKMMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O2/c1-39(2,3)35(41)25-33(44-37-21-9-11-23-47-37)31-19-13-17-29(42-31)27-15-7-8-16-28(27)30-18-14-20-32(43-30)34-26-36(40(4,5)6)45-46(34)38-22-10-12-24-48-38/h7-8,13-20,25-26,37-38H,9-12,21-24,41H2,1-6H3.
What are the key properties of 1-[6-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-1-(oxan-2-ylimino)pent-2-en-3-amine?
1-[6-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-1-(oxan-2-ylimino)pent-2-en-3-amine has a molecular weight of 646.88 g/mol, XLogP of 8.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[6-[3-tert-butyl-1-(oxan-2-yl)pyrazol-5-yl]-2-pyridinyl]phenyl]-2-pyridinyl]-4,4-dimethyl-1-(oxan-2-ylimino)pent-2-en-3-amine is sourced from PubChem (CID 154006942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).