3,5-difluoro-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine

C23H29F2N5O3 — CID 59673932

IUPAC3,5-difluoro-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine
SMILESCc1cccc(/C=N/Nc2nc(OCCN3CCOCC3)c(F)c(N3CCOCC3)c2F)c1
InChIInChI=1S/C23H29F2N5O3/c1-17-3-2-4-18(15-17)16-26-28-22-19(24)21(30-8-12-32-13-9-30)20(25)23(27-22)33-14-7-29-5-10-31-11-6-29/h2-4,15-16H,5-14H2,1H3,(H,27,28)/b26-16+
InChIKeyPSAXTLXNSLAVMW-WGOQTCKBSA-N
MW461.51 g/mol
LogP2.66
Rot. Bonds8

About 3,5-difluoro-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine

3,5-difluoro-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine (PubChem CID 59673932) has the molecular formula C23H29F2N5O3 and a molecular weight of 461.51 g/mol. Its IUPAC name is 3,5-difluoro-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine.

Molecular Properties

Compound Name3,5-difluoro-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine
PubChem CID59673932
Molecular FormulaC23H29F2N5O3
Molecular Weight461.51 g/mol
Exact Mass461.22
IUPAC Name3,5-difluoro-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine
SMILESCc1cccc(/C=N/Nc2nc(OCCN3CCOCC3)c(F)c(N3CCOCC3)c2F)c1
InChIInChI=1S/C23H29F2N5O3/c1-17-3-2-4-18(15-17)16-26-28-22-19(24)21(30-8-12-32-13-9-30)20(25)23(27-22)33-14-7-29-5-10-31-11-6-29/h2-4,15-16H,5-14H2,1H3,(H,27,28)/b26-16+
InChIKeyPSAXTLXNSLAVMW-WGOQTCKBSA-N
XLogP2.66
TPSA71.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine?
The IUPAC name of 3,5-difluoro-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine (CID 59673932) is 3,5-difluoro-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine.
What is the SMILES notation for 3,5-difluoro-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine?
The canonical SMILES for 3,5-difluoro-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine is Cc1cccc(/C=N/Nc2nc(OCCN3CCOCC3)c(F)c(N3CCOCC3)c2F)c1.
What is the InChIKey of 3,5-difluoro-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine?
The InChIKey is PSAXTLXNSLAVMW-WGOQTCKBSA-N. The full InChI is InChI=1S/C23H29F2N5O3/c1-17-3-2-4-18(15-17)16-26-28-22-19(24)21(30-8-12-32-13-9-30)20(25)23(27-22)33-14-7-29-5-10-31-11-6-29/h2-4,15-16H,5-14H2,1H3,(H,27,28)/b26-16+.
What are the key properties of 3,5-difluoro-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine?
3,5-difluoro-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine has a molecular weight of 461.51 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine is sourced from PubChem (CID 59673932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).