N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide

C27H25ClFN5O3 — CID 122196556

IUPACN-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C27H25ClFN5O3/c28-23-14-21(5-7-25(23)37-16-18-2-1-3-19(29)12-18)33-27-22-13-20(4-6-24(22)30-17-31-27)32-26(35)15-34-8-10-36-11-9-34/h1-7,12-14,17H,8-11,15-16H2,(H,32,35)(H,30,31,33)
InChIKeyLAQYAAXZGKIYMG-UHFFFAOYSA-N
MW521.98 g/mol
LogP5.02
Rot. Bonds8

About N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide

N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide (PubChem CID 122196556) has the molecular formula C27H25ClFN5O3 and a molecular weight of 521.98 g/mol. Its IUPAC name is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide
PubChem CID122196556
Molecular FormulaC27H25ClFN5O3
Molecular Weight521.98 g/mol
Exact Mass521.16
IUPAC NameN-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C27H25ClFN5O3/c28-23-14-21(5-7-25(23)37-16-18-2-1-3-19(29)12-18)33-27-22-13-20(4-6-24(22)30-17-31-27)32-26(35)15-34-8-10-36-11-9-34/h1-7,12-14,17H,8-11,15-16H2,(H,32,35)(H,30,31,33)
InChIKeyLAQYAAXZGKIYMG-UHFFFAOYSA-N
XLogP5.02
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.98
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide (CID 122196556) is N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide is O=C(CN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.
What is the InChIKey of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide?
The InChIKey is LAQYAAXZGKIYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O3/c28-23-14-21(5-7-25(23)37-16-18-2-1-3-19(29)12-18)33-27-22-13-20(4-6-24(22)30-17-31-27)32-26(35)15-34-8-10-36-11-9-34/h1-7,12-14,17H,8-11,15-16H2,(H,32,35)(H,30,31,33).
What are the key properties of N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide?
N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide has a molecular weight of 521.98 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 122196556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).