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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Related Compounds

2-(3-fluoroanilino)-N-(2-hydroxyethyl)-7-piperidin-4-yloxyquinazoline-6-carboxamide
CID 59325283
3-[[6-[(Z)-1-methyliminobut-2-en-2-yl]-7-piperidin-4-yloxyquinazolin-2-yl]amino]-5-morpholin-4-ylbenzamide
CID 70920922
N-(3-bromo-4-fluorophenyl)-8-piperidin-4-yloxyquinazolin-2-amine
CID 67102852
N-[4-[(Z)-2-amino-4-iminobut-2-enyl]phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
CID 143913449
1-[2-fluoro-5-[(8-piperidin-4-yloxyquinazolin-2-yl)amino]phenyl]-3-methylbutan-1-one
CID 123252345
N-(3-fluorophenyl)-7-piperazin-1-yloxy-6-pyridin-2-ylquinazolin-2-amine
CID 59325534
tert-butyl 4-[2-(3-fluoroanilino)-6-(trifluoromethylsulfonyloxy)quinazolin-7-yl]oxypiperidine-1-carboxylate;N-(3-fluorophenyl)-7-piperidin-4-yloxy-6-pyridin-3-ylquinazolin-2-amine;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 160909900
6-methyl-N-[3-[N-methyl-C-[(1Z)-3-methylbuta-1,3-dienyl]carbonimidoyl]phenyl]-7-pyrrolidin-3-yloxyquinazolin-2-amine
CID 89070215
methane;N-(3-piperazin-1-ylphenyl)-7-piperidin-4-yloxyquinazolin-2-amine
CID 157148191
N-[3-(oxan-4-yl)phenyl]-7-piperidin-4-yloxy-6-(1,3-thiazol-2-yl)quinazolin-2-amine
CID 44554608
N-(3-fluorophenyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine
CID 117100689
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-piperidin-4-yloxyquinazolin-2-amine
CID 67102042

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).