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

C27H22Cl2FN7O2 — CID 142735657

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]propanamide
SMILESCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C27H22Cl2FN7O2/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/h3-11,13,15H,2,12,14H2,1H3,(H,34,38)(H,31,32,33)
InChIKeyLCAGSRAXFVKMGL-UHFFFAOYSA-N
MW566.42 g/mol
LogP6.39
Rot. Bonds9

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

N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]propanamide (PubChem CID 142735657) has the molecular formula C27H22Cl2FN7O2 and a molecular weight of 566.42 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]propanamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]propanamide
PubChem CID142735657
Molecular FormulaC27H22Cl2FN7O2
Molecular Weight566.42 g/mol
Exact Mass565.12
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]propanamide
SMILESCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCc1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C27H22Cl2FN7O2/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/h3-11,13,15H,2,12,14H2,1H3,(H,34,38)(H,31,32,33)
InChIKeyLCAGSRAXFVKMGL-UHFFFAOYSA-N
XLogP6.39
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.42
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]propanamide
CID 142735668
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]propanamide
CID 141238309
N-[4-(3-chloro-4-fluoroanilino)-7-(3-chloropropoxy)quinazolin-6-yl]acetamide
CID 90322885
N-[4-(3-chloro-4-fluoroanilino)-7-prop-2-ynoxyquinazolin-6-yl]pentanamide
CID 142735679
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-(1,1-dioxodithiolan-3-yl)acetamide
CID 135236511
N-[4-(3-chloro-4-fluoroanilino)-7-(3-oxabicyclo[3.1.0]hexan-6-ylmethoxy)quinazolin-6-yl]-2-diethoxyphosphorylacetamide
CID 90326917
3-bromo-N-[4-(3-chloro-4-fluoroanilino)-7-(2-ethoxyethoxy)quinazolin-6-yl]prop-2-enamide
CID 140958194
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(cyclopropylamino)but-2-enamide
CID 122191948
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane
CID 142934033
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide
CID 58085949

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]propanamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]propanamide (CID 142735657) is N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]propanamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]propanamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]propanamide is CCC(=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]propanamide?
The InChIKey is LCAGSRAXFVKMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2FN7O2/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/h3-11,13,15H,2,12,14H2,1H3,(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]propanamide?
N-[4-(3-chloro-4-fluoroanilino)-7-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methoxy]quinazolin-6-yl]propanamide has a molecular weight of 566.42 g/mol, XLogP of 6.39, 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]propanamide is sourced from PubChem (CID 142735657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).