1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,2-difluoro-1-(6-methoxypyridazin-3-yl)ethanol

C25H21ClF3N5O3 — CID 118954917

IUPAC1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,2-difluoro-1-(6-methoxypyridazin-3-yl)ethanol
SMILESCOc1ccc(C(O)(c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)C(F)F)nn1
InChIInChI=1S/C25H21ClF3N5O3/c1-36-22-5-4-21(32-33-22)25(35,24(28)29)17-11-16(19(27)12-18(17)26)23-15-3-2-14(10-20(15)30-13-31-23)34-6-8-37-9-7-34/h2-5,10-13,24,35H,6-9H2,1H3
InChIKeyBKJXFQFDFKAFDJ-UHFFFAOYSA-N
MW531.92 g/mol
LogP4.23
Rot. Bonds6

About 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,2-difluoro-1-(6-methoxypyridazin-3-yl)ethanol

1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,2-difluoro-1-(6-methoxypyridazin-3-yl)ethanol (PubChem CID 118954917) has the molecular formula C25H21ClF3N5O3 and a molecular weight of 531.92 g/mol. Its IUPAC name is 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,2-difluoro-1-(6-methoxypyridazin-3-yl)ethanol.

Molecular Properties

Compound Name1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,2-difluoro-1-(6-methoxypyridazin-3-yl)ethanol
PubChem CID118954917
Molecular FormulaC25H21ClF3N5O3
Molecular Weight531.92 g/mol
Exact Mass531.13
IUPAC Name1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,2-difluoro-1-(6-methoxypyridazin-3-yl)ethanol
SMILESCOc1ccc(C(O)(c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)C(F)F)nn1
InChIInChI=1S/C25H21ClF3N5O3/c1-36-22-5-4-21(32-33-22)25(35,24(28)29)17-11-16(19(27)12-18(17)26)23-15-3-2-14(10-20(15)30-13-31-23)34-6-8-37-9-7-34/h2-5,10-13,24,35H,6-9H2,1H3
InChIKeyBKJXFQFDFKAFDJ-UHFFFAOYSA-N
XLogP4.23
TPSA93.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.92
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,2-difluoro-1-(6-methoxypyridazin-3-yl)ethanol?
The IUPAC name of 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,2-difluoro-1-(6-methoxypyridazin-3-yl)ethanol (CID 118954917) is 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,2-difluoro-1-(6-methoxypyridazin-3-yl)ethanol.
What is the SMILES notation for 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,2-difluoro-1-(6-methoxypyridazin-3-yl)ethanol?
The canonical SMILES for 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,2-difluoro-1-(6-methoxypyridazin-3-yl)ethanol is COc1ccc(C(O)(c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)C(F)F)nn1.
What is the InChIKey of 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,2-difluoro-1-(6-methoxypyridazin-3-yl)ethanol?
The InChIKey is BKJXFQFDFKAFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5O3/c1-36-22-5-4-21(32-33-22)25(35,24(28)29)17-11-16(19(27)12-18(17)26)23-15-3-2-14(10-20(15)30-13-31-23)34-6-8-37-9-7-34/h2-5,10-13,24,35H,6-9H2,1H3.
What are the key properties of 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,2-difluoro-1-(6-methoxypyridazin-3-yl)ethanol?
1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,2-difluoro-1-(6-methoxypyridazin-3-yl)ethanol has a molecular weight of 531.92 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-2,2-difluoro-1-(6-methoxypyridazin-3-yl)ethanol is sourced from PubChem (CID 118954917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).