7-chloro-N-[(E)-1-[6-(4,5-dimethylimidazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine;fluorooxy(methyl)phosphinic acid

C21H22ClFN7O3P — CID 167508713

IUPAC7-chloro-N-[(E)-1-[6-(4,5-dimethylimidazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine;fluorooxy(methyl)phosphinic acid
SMILESC/C(=N\Nc1ncnc2cc(Cl)ccc12)c1ccc(-n2cnc(C)c2C)nc1.CP(=O)(O)OF
InChIInChI=1S/C20H18ClN7.CH4FO3P/c1-12-14(3)28(11-25-12)19-7-4-15(9-22-19)13(2)26-27-20-17-6-5-16(21)8-18(17)23-10-24-20;1-6(3,4)5-2/h4-11H,1-3H3,(H,23,24,27);1H3,(H,3,4)/b26-13+;
InChIKeyRSFHTJYYTSRVPD-WDEXQARFSA-N
MW505.88 g/mol
LogP5.02
Rot. Bonds5

About 7-chloro-N-[(E)-1-[6-(4,5-dimethylimidazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine;fluorooxy(methyl)phosphinic acid

7-chloro-N-[(E)-1-[6-(4,5-dimethylimidazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine;fluorooxy(methyl)phosphinic acid (PubChem CID 167508713) has the molecular formula C21H22ClFN7O3P and a molecular weight of 505.88 g/mol. Its IUPAC name is 7-chloro-N-[(E)-1-[6-(4,5-dimethylimidazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine;fluorooxy(methyl)phosphinic acid.

Molecular Properties

Compound Name7-chloro-N-[(E)-1-[6-(4,5-dimethylimidazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine;fluorooxy(methyl)phosphinic acid
PubChem CID167508713
Molecular FormulaC21H22ClFN7O3P
Molecular Weight505.88 g/mol
Exact Mass505.12
IUPAC Name7-chloro-N-[(E)-1-[6-(4,5-dimethylimidazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine;fluorooxy(methyl)phosphinic acid
SMILESC/C(=N\Nc1ncnc2cc(Cl)ccc12)c1ccc(-n2cnc(C)c2C)nc1.CP(=O)(O)OF
InChIInChI=1S/C20H18ClN7.CH4FO3P/c1-12-14(3)28(11-25-12)19-7-4-15(9-22-19)13(2)26-27-20-17-6-5-16(21)8-18(17)23-10-24-20;1-6(3,4)5-2/h4-11H,1-3H3,(H,23,24,27);1H3,(H,3,4)/b26-13+;
InChIKeyRSFHTJYYTSRVPD-WDEXQARFSA-N
XLogP5.02
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.88
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(E)-1-[6-(4,5-dimethylimidazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine;fluorooxy(methyl)phosphinic acid?
The IUPAC name of 7-chloro-N-[(E)-1-[6-(4,5-dimethylimidazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine;fluorooxy(methyl)phosphinic acid (CID 167508713) is 7-chloro-N-[(E)-1-[6-(4,5-dimethylimidazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine;fluorooxy(methyl)phosphinic acid.
What is the SMILES notation for 7-chloro-N-[(E)-1-[6-(4,5-dimethylimidazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine;fluorooxy(methyl)phosphinic acid?
The canonical SMILES for 7-chloro-N-[(E)-1-[6-(4,5-dimethylimidazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine;fluorooxy(methyl)phosphinic acid is C/C(=N\Nc1ncnc2cc(Cl)ccc12)c1ccc(-n2cnc(C)c2C)nc1.CP(=O)(O)OF.
What is the InChIKey of 7-chloro-N-[(E)-1-[6-(4,5-dimethylimidazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine;fluorooxy(methyl)phosphinic acid?
The InChIKey is RSFHTJYYTSRVPD-WDEXQARFSA-N. The full InChI is InChI=1S/C20H18ClN7.CH4FO3P/c1-12-14(3)28(11-25-12)19-7-4-15(9-22-19)13(2)26-27-20-17-6-5-16(21)8-18(17)23-10-24-20;1-6(3,4)5-2/h4-11H,1-3H3,(H,23,24,27);1H3,(H,3,4)/b26-13+;.
What are the key properties of 7-chloro-N-[(E)-1-[6-(4,5-dimethylimidazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine;fluorooxy(methyl)phosphinic acid?
7-chloro-N-[(E)-1-[6-(4,5-dimethylimidazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine;fluorooxy(methyl)phosphinic acid has a molecular weight of 505.88 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(E)-1-[6-(4,5-dimethylimidazol-1-yl)-3-pyridinyl]ethylideneamino]quinazolin-4-amine;fluorooxy(methyl)phosphinic acid is sourced from PubChem (CID 167508713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).