N-[(E)-1,2-benzoxazol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine

C23H28N6O4 — CID 59673866

IUPACN-[(E)-1,2-benzoxazol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine
SMILESC(=N/Nc1cc(N2CCOCC2)cc(OCCN2CCOCC2)n1)\c1noc2ccccc12
InChIInChI=1S/C23H28N6O4/c1-2-4-21-19(3-1)20(27-33-21)17-24-26-22-15-18(29-8-12-31-13-9-29)16-23(25-22)32-14-7-28-5-10-30-11-6-28/h1-4,15-17H,5-14H2,(H,25,26)/b24-17+
InChIKeyQPEDIELXQYDSCO-JJIBRWJFSA-N
MW452.52 g/mol
LogP2.22
Rot. Bonds8

About N-[(E)-1,2-benzoxazol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine

N-[(E)-1,2-benzoxazol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine (PubChem CID 59673866) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-[(E)-1,2-benzoxazol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine.

Molecular Properties

Compound NameN-[(E)-1,2-benzoxazol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine
PubChem CID59673866
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC NameN-[(E)-1,2-benzoxazol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine
SMILESC(=N/Nc1cc(N2CCOCC2)cc(OCCN2CCOCC2)n1)\c1noc2ccccc12
InChIInChI=1S/C23H28N6O4/c1-2-4-21-19(3-1)20(27-33-21)17-24-26-22-15-18(29-8-12-31-13-9-29)16-23(25-22)32-14-7-28-5-10-30-11-6-28/h1-4,15-17H,5-14H2,(H,25,26)/b24-17+
InChIKeyQPEDIELXQYDSCO-JJIBRWJFSA-N
XLogP2.22
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 N-[(E)-1,2-benzoxazol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine?
The IUPAC name of N-[(E)-1,2-benzoxazol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine (CID 59673866) is N-[(E)-1,2-benzoxazol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine.
What is the SMILES notation for N-[(E)-1,2-benzoxazol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine?
The canonical SMILES for N-[(E)-1,2-benzoxazol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine is C(=N/Nc1cc(N2CCOCC2)cc(OCCN2CCOCC2)n1)\c1noc2ccccc12.
What is the InChIKey of N-[(E)-1,2-benzoxazol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine?
The InChIKey is QPEDIELXQYDSCO-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-2-4-21-19(3-1)20(27-33-21)17-24-26-22-15-18(29-8-12-31-13-9-29)16-23(25-22)32-14-7-28-5-10-30-11-6-28/h1-4,15-17H,5-14H2,(H,25,26)/b24-17+.
What are the key properties of N-[(E)-1,2-benzoxazol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine?
N-[(E)-1,2-benzoxazol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine has a molecular weight of 452.52 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,2-benzoxazol-3-ylmethylideneamino]-4-morpholin-4-yl-6-(2-morpholin-4-ylethoxy)pyridin-2-amine is sourced from PubChem (CID 59673866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).