N'-[5-(4-aminoquinazolin-2-yl)-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C27H28F4N8O2 — CID 169118356

IUPACN'-[5-(4-aminoquinazolin-2-yl)-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCN(C)/C=N/c1cc(-c2nc(N)c3ccccc3n2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H24FN5O.C5H4F3N3O/c1-3-4-7-10-28(2)14-25-20-12-17(18(23)11-15(20)13-29)22-26-19-9-6-5-8-16(19)21(24)27-22;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-6,8-9,11-14H,3-4,7,10H2,1-2H3,(H2,24,26,27);1H,(H3,9,11,12)/b25-14+;
InChIKeyWJGPTFYCJJMTDM-WJKHLOCDSA-N
MW572.57 g/mol
LogP4.98
Rot. Bonds8

About N'-[5-(4-aminoquinazolin-2-yl)-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

N'-[5-(4-aminoquinazolin-2-yl)-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118356) has the molecular formula C27H28F4N8O2 and a molecular weight of 572.57 g/mol. Its IUPAC name is N'-[5-(4-aminoquinazolin-2-yl)-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound NameN'-[5-(4-aminoquinazolin-2-yl)-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169118356
Molecular FormulaC27H28F4N8O2
Molecular Weight572.57 g/mol
Exact Mass572.23
IUPAC NameN'-[5-(4-aminoquinazolin-2-yl)-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCN(C)/C=N/c1cc(-c2nc(N)c3ccccc3n2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H24FN5O.C5H4F3N3O/c1-3-4-7-10-28(2)14-25-20-12-17(18(23)11-15(20)13-29)22-26-19-9-6-5-8-16(19)21(24)27-22;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-6,8-9,11-14H,3-4,7,10H2,1-2H3,(H2,24,26,27);1H,(H3,9,11,12)/b25-14+;
InChIKeyWJGPTFYCJJMTDM-WJKHLOCDSA-N
XLogP4.98
TPSA156.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.57
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N'-methyl-N'-[2-(trifluoromethyl)quinazolin-4-yl]benzohydrazide
CID 1489619
N-[4-({[2-(Dimethylamino)-7-formylquinazolin-4-yl]amino}methyl)phenyl]-4-fluorobenzamide
CID 25026112
N-[4-[[[2-(dimethylamino)-7-ethylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 25026518
4-fluoro-N-[4-({[7-methyl-2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]benzamide
CID 44818309
N-[4-({[2-(Dimethylamino)-7-methylquinazolin-4-yl]amino}methyl)phenyl]-4-fluorobenzamide
CID 44818496
4-fluoro-N-[4-({[7-methyl-2-(propylamino)quinazolin-4-yl]amino}methyl)phenyl]benzamide
CID 44818497
N-[4-[[[2-(dimethylamino)-7-ethenylquinazolin-4-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 44818859
4-[[3-(Dimethylamino)-1-[3-[[4-(trifluoromethyl)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide
CID 46868956
4-[[3-[[2-Fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66762987
4-[[2-(Dimethylamino)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763122
4-[[(1R)-1-[3-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763348
4-[[(1R)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763509

Frequently Asked Questions

What is the IUPAC name of N'-[5-(4-aminoquinazolin-2-yl)-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of N'-[5-(4-aminoquinazolin-2-yl)-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118356) is N'-[5-(4-aminoquinazolin-2-yl)-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for N'-[5-(4-aminoquinazolin-2-yl)-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for N'-[5-(4-aminoquinazolin-2-yl)-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCCCN(C)/C=N/c1cc(-c2nc(N)c3ccccc3n2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of N'-[5-(4-aminoquinazolin-2-yl)-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is WJGPTFYCJJMTDM-WJKHLOCDSA-N. The full InChI is InChI=1S/C22H24FN5O.C5H4F3N3O/c1-3-4-7-10-28(2)14-25-20-12-17(18(23)11-15(20)13-29)22-26-19-9-6-5-8-16(19)21(24)27-22;6-5(7,8)3-2(9)1-10-11-4(3)12/h5-6,8-9,11-14H,3-4,7,10H2,1-2H3,(H2,24,26,27);1H,(H3,9,11,12)/b25-14+;.
What are the key properties of N'-[5-(4-aminoquinazolin-2-yl)-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
N'-[5-(4-aminoquinazolin-2-yl)-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 572.57 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-(4-aminoquinazolin-2-yl)-4-fluoro-2-formylphenyl]-N-methyl-N-pentylmethanimidamide;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).