N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-chloro-5-(6-methoxyquinazolin-4-yl)oxy-2-pyridinyl]acetamide

C23H25ClN6O3 — CID 171645871

IUPACN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-chloro-5-(6-methoxyquinazolin-4-yl)oxy-2-pyridinyl]acetamide
SMILESCOc1ccc2ncnc(Oc3cnc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)c(Cl)c3)c2c1
InChIInChI=1S/C23H25ClN6O3/c1-23(2,3)29-11-14(10-25)30-21(31)9-20-18(24)8-16(12-26-20)33-22-17-7-15(32-4)5-6-19(17)27-13-28-22/h5-8,10-13H,9,25H2,1-4H3,(H,30,31)/b14-10+,29-11+
InChIKeyRUAFGSADIQLFHA-FBLXCOBUSA-N
MW468.95 g/mol
LogP3.81
Rot. Bonds7

About N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-chloro-5-(6-methoxyquinazolin-4-yl)oxy-2-pyridinyl]acetamide

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-chloro-5-(6-methoxyquinazolin-4-yl)oxy-2-pyridinyl]acetamide (PubChem CID 171645871) has the molecular formula C23H25ClN6O3 and a molecular weight of 468.95 g/mol. Its IUPAC name is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-chloro-5-(6-methoxyquinazolin-4-yl)oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-chloro-5-(6-methoxyquinazolin-4-yl)oxy-2-pyridinyl]acetamide
PubChem CID171645871
Molecular FormulaC23H25ClN6O3
Molecular Weight468.95 g/mol
Exact Mass468.17
IUPAC NameN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-chloro-5-(6-methoxyquinazolin-4-yl)oxy-2-pyridinyl]acetamide
SMILESCOc1ccc2ncnc(Oc3cnc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)c(Cl)c3)c2c1
InChIInChI=1S/C23H25ClN6O3/c1-23(2,3)29-11-14(10-25)30-21(31)9-20-18(24)8-16(12-26-20)33-22-17-7-15(32-4)5-6-19(17)27-13-28-22/h5-8,10-13H,9,25H2,1-4H3,(H,30,31)/b14-10+,29-11+
InChIKeyRUAFGSADIQLFHA-FBLXCOBUSA-N
XLogP3.81
TPSA124.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.95
LogP ≤ 53.81
H-Bond Donors ≤ 52
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 N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-chloro-5-(6-methoxyquinazolin-4-yl)oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-chloro-5-(6-methoxyquinazolin-4-yl)oxy-2-pyridinyl]acetamide (CID 171645871) is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-chloro-5-(6-methoxyquinazolin-4-yl)oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-chloro-5-(6-methoxyquinazolin-4-yl)oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-chloro-5-(6-methoxyquinazolin-4-yl)oxy-2-pyridinyl]acetamide is COc1ccc2ncnc(Oc3cnc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)c(Cl)c3)c2c1.
What is the InChIKey of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-chloro-5-(6-methoxyquinazolin-4-yl)oxy-2-pyridinyl]acetamide?
The InChIKey is RUAFGSADIQLFHA-FBLXCOBUSA-N. The full InChI is InChI=1S/C23H25ClN6O3/c1-23(2,3)29-11-14(10-25)30-21(31)9-20-18(24)8-16(12-26-20)33-22-17-7-15(32-4)5-6-19(17)27-13-28-22/h5-8,10-13H,9,25H2,1-4H3,(H,30,31)/b14-10+,29-11+.
What are the key properties of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-chloro-5-(6-methoxyquinazolin-4-yl)oxy-2-pyridinyl]acetamide?
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-chloro-5-(6-methoxyquinazolin-4-yl)oxy-2-pyridinyl]acetamide has a molecular weight of 468.95 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-chloro-5-(6-methoxyquinazolin-4-yl)oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 171645871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).