N-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine

C21H22FN7O — CID 163986154

IUPACN-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine
SMILES[H]/N=C(\C=NN)c1cc2cnc(Nc3cccc(F)c3)nc2cc1OC1CCNCC1
InChIInChI=1S/C21H22FN7O/c22-14-2-1-3-15(9-14)28-21-26-11-13-8-17(18(23)12-27-24)20(10-19(13)29-21)30-16-4-6-25-7-5-16/h1-3,8-12,16,23,25H,4-7,24H2,(H,26,28,29)/b23-18+,27-12?
InChIKeyZSTBESNCKMOHKE-XEBQJPRHSA-N
MW407.45 g/mol
LogP2.96
Rot. Bonds6

About N-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine

N-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine (PubChem CID 163986154) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine.

Molecular Properties

Compound NameN-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine
PubChem CID163986154
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC NameN-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine
SMILES[H]/N=C(\C=NN)c1cc2cnc(Nc3cccc(F)c3)nc2cc1OC1CCNCC1
InChIInChI=1S/C21H22FN7O/c22-14-2-1-3-15(9-14)28-21-26-11-13-8-17(18(23)12-27-24)20(10-19(13)29-21)30-16-4-6-25-7-5-16/h1-3,8-12,16,23,25H,4-7,24H2,(H,26,28,29)/b23-18+,27-12?
InChIKeyZSTBESNCKMOHKE-XEBQJPRHSA-N
XLogP2.96
TPSA121.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine?
The IUPAC name of N-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine (CID 163986154) is N-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine.
What is the SMILES notation for N-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine?
The canonical SMILES for N-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine is [H]/N=C(\C=NN)c1cc2cnc(Nc3cccc(F)c3)nc2cc1OC1CCNCC1.
What is the InChIKey of N-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine?
The InChIKey is ZSTBESNCKMOHKE-XEBQJPRHSA-N. The full InChI is InChI=1S/C21H22FN7O/c22-14-2-1-3-15(9-14)28-21-26-11-13-8-17(18(23)12-27-24)20(10-19(13)29-21)30-16-4-6-25-7-5-16/h1-3,8-12,16,23,25H,4-7,24H2,(H,26,28,29)/b23-18+,27-12?.
What are the key properties of N-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine?
N-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine has a molecular weight of 407.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-6-(2-hydrazinylideneethanimidoyl)-7-piperidin-4-yloxyquinazolin-2-amine is sourced from PubChem (CID 163986154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).