2-N-[(E)-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine

C26H29FN8O — CID 66572580

IUPAC2-N-[(E)-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine
SMILESFc1ccc(Cn2ccnc2/C=N/Nc2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIInChI=1S/C26H29FN8O/c27-21-8-6-20(7-9-21)19-35-13-11-28-24(35)18-30-33-26-31-23-5-2-1-4-22(23)25(32-26)29-10-3-12-34-14-16-36-17-15-34/h1-2,4-9,11,13,18H,3,10,12,14-17,19H2,(H2,29,31,32,33)/b30-18+
InChIKeyKFNKYWURBLNAOP-UXHLAJHPSA-N
MW488.57 g/mol
LogP3.59
Rot. Bonds10

About 2-N-[(E)-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine

2-N-[(E)-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine (PubChem CID 66572580) has the molecular formula C26H29FN8O and a molecular weight of 488.57 g/mol. Its IUPAC name is 2-N-[(E)-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[(E)-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine
PubChem CID66572580
Molecular FormulaC26H29FN8O
Molecular Weight488.57 g/mol
Exact Mass488.24
IUPAC Name2-N-[(E)-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine
SMILESFc1ccc(Cn2ccnc2/C=N/Nc2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1
InChIInChI=1S/C26H29FN8O/c27-21-8-6-20(7-9-21)19-35-13-11-28-24(35)18-30-33-26-31-23-5-2-1-4-22(23)25(32-26)29-10-3-12-34-14-16-36-17-15-34/h1-2,4-9,11,13,18H,3,10,12,14-17,19H2,(H2,29,31,32,33)/b30-18+
InChIKeyKFNKYWURBLNAOP-UXHLAJHPSA-N
XLogP3.59
TPSA92.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(2-methoxyethyl)amine
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4-[3-(6-Piperazin-1-yl-3-pyridinyl)-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-8-yl]morpholine
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US10513523, Example 10
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Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-[(E)-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine (CID 66572580) is 2-N-[(E)-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[(E)-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[(E)-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine is Fc1ccc(Cn2ccnc2/C=N/Nc2nc(NCCCN3CCOCC3)c3ccccc3n2)cc1.
What is the InChIKey of 2-N-[(E)-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine?
The InChIKey is KFNKYWURBLNAOP-UXHLAJHPSA-N. The full InChI is InChI=1S/C26H29FN8O/c27-21-8-6-20(7-9-21)19-35-13-11-28-24(35)18-30-33-26-31-23-5-2-1-4-22(23)25(32-26)29-10-3-12-34-14-16-36-17-15-34/h1-2,4-9,11,13,18H,3,10,12,14-17,19H2,(H2,29,31,32,33)/b30-18+.
What are the key properties of 2-N-[(E)-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine?
2-N-[(E)-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine has a molecular weight of 488.57 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-[1-[(4-fluorophenyl)methyl]imidazol-2-yl]methylideneamino]-4-N-(3-morpholin-4-ylpropyl)quinazoline-2,4-diamine is sourced from PubChem (CID 66572580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).