N-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide

C25H28FN7O2 — CID 142994944

IUPACN-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NCCC/C(N)=N/N)c(F)c1
InChIInChI=1S/C25H28FN7O2/c1-4-10-33(14-17-12-20-22(11-15(17)2)30-16(3)31-25(20)35)18-7-8-19(21(26)13-18)24(34)29-9-5-6-23(27)32-28/h1,7-8,11-13H,5-6,9-10,14,28H2,2-3H3,(H2,27,32)(H,29,34)(H,30,31,35)
InChIKeyTUQLVWCDZWXIAL-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.06
Rot. Bonds9

About N-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide

N-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide (PubChem CID 142994944) has the molecular formula C25H28FN7O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide
PubChem CID142994944
Molecular FormulaC25H28FN7O2
Molecular Weight477.54 g/mol
Exact Mass477.23
IUPAC NameN-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NCCC/C(N)=N/N)c(F)c1
InChIInChI=1S/C25H28FN7O2/c1-4-10-33(14-17-12-20-22(11-15(17)2)30-16(3)31-25(20)35)18-7-8-19(21(26)13-18)24(34)29-9-5-6-23(27)32-28/h1,7-8,11-13H,5-6,9-10,14,28H2,2-3H3,(H2,27,32)(H,29,34)(H,30,31,35)
InChIKeyTUQLVWCDZWXIAL-UHFFFAOYSA-N
XLogP2.06
TPSA142.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-7-(methanesulfonamido)-7-oxoheptanoic acid
CID 135844864
(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-oxo-5-(trifluoromethylsulfonylamino)pentanoic acid
CID 135406649
(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid
CID 135501172
4-[[2-(chloromethyl)-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide
CID 135451803
4-[[2-[[2-(dimethylamino)ethyl-methylamino]methyl]-7-methyl-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-2-fluoro-N-[(3-nitrophenyl)methyl]benzamide
CID 135480258
(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-methylbutanoic acid
CID 135992522
tert-butyl 4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-methylamino]-2-fluorobenzoate
CID 135515172
N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 147145988
(2S)-2-[[2-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid
CID 135856545
(2S)-4-[1-(carboxymethyl)tetrazol-5-yl]-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-ethynylamino]-2-fluorobenzoyl]amino]butanoic acid
CID 155546343
N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 135531200
N-methyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 135543646

Frequently Asked Questions

What is the IUPAC name of N-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide?
The IUPAC name of N-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide (CID 142994944) is N-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide.
What is the SMILES notation for N-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide?
The canonical SMILES for N-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)NCCC/C(N)=N/N)c(F)c1.
What is the InChIKey of N-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide?
The InChIKey is TUQLVWCDZWXIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O2/c1-4-10-33(14-17-12-20-22(11-15(17)2)30-16(3)31-25(20)35)18-7-8-19(21(26)13-18)24(34)29-9-5-6-23(27)32-28/h1,7-8,11-13H,5-6,9-10,14,28H2,2-3H3,(H2,27,32)(H,29,34)(H,30,31,35).
What are the key properties of N-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide?
N-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide has a molecular weight of 477.54 g/mol, XLogP of 2.06, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z)-4-amino-4-hydrazinylidenebutyl]-4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzamide is sourced from PubChem (CID 142994944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).