N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide

C27H20Cl2FN7O2 — CID 155527677

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C27H20Cl2FN7O2/c1-2-26(38)34-24-10-20-23(31-15-32-27(20)33-18-7-8-22(30)21(29)9-18)11-25(24)39-14-19-13-37(36-35-19)12-16-3-5-17(28)6-4-16/h2-11,13,15H,1,12,14H2,(H,34,38)(H,31,32,33)
InChIKeyHPDMZZRKXWZKHV-UHFFFAOYSA-N
MW564.41 g/mol
LogP6.16
Rot. Bonds9

About N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 155527677) has the molecular formula C27H20Cl2FN7O2 and a molecular weight of 564.41 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
PubChem CID155527677
Molecular FormulaC27H20Cl2FN7O2
Molecular Weight564.41 g/mol
Exact Mass563.10
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C27H20Cl2FN7O2/c1-2-26(38)34-24-10-20-23(31-15-32-27(20)33-18-7-8-22(30)21(29)9-18)11-25(24)39-14-19-13-37(36-35-19)12-16-3-5-17(28)6-4-16/h2-11,13,15H,1,12,14H2,(H,34,38)(H,31,32,33)
InChIKeyHPDMZZRKXWZKHV-UHFFFAOYSA-N
XLogP6.16
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.41
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide (CID 155527677) is N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccc(Cl)cc2)nn1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?
The InChIKey is HPDMZZRKXWZKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2FN7O2/c1-2-26(38)34-24-10-20-23(31-15-32-27(20)33-18-7-8-22(30)21(29)9-18)11-25(24)39-14-19-13-37(36-35-19)12-16-3-5-17(28)6-4-16/h2-11,13,15H,1,12,14H2,(H,34,38)(H,31,32,33).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 564.41 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 155527677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).