6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-1-methylpyridin-2-one

C25H22F2N4O3 — CID 118954779

IUPAC6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-1-methylpyridin-2-one
SMILESCn1c(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2F)cccc1=O
InChIInChI=1S/C25H22F2N4O3/c1-30-22(3-2-4-23(30)32)25(33)18-12-17(19(26)13-20(18)27)24-16-6-5-15(11-21(16)28-14-29-24)31-7-9-34-10-8-31/h2-6,11-14,25,33H,7-10H2,1H3
InChIKeyTYEQLJVPHLCAPI-UHFFFAOYSA-N
MW464.47 g/mol
LogP3.19
Rot. Bonds4

About 6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-1-methylpyridin-2-one

6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-1-methylpyridin-2-one (PubChem CID 118954779) has the molecular formula C25H22F2N4O3 and a molecular weight of 464.47 g/mol. Its IUPAC name is 6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-1-methylpyridin-2-one
PubChem CID118954779
Molecular FormulaC25H22F2N4O3
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-1-methylpyridin-2-one
SMILESCn1c(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2F)cccc1=O
InChIInChI=1S/C25H22F2N4O3/c1-30-22(3-2-4-23(30)32)25(33)18-12-17(19(26)13-20(18)27)24-16-6-5-15(11-21(16)28-14-29-24)31-7-9-34-10-8-31/h2-6,11-14,25,33H,7-10H2,1H3
InChIKeyTYEQLJVPHLCAPI-UHFFFAOYSA-N
XLogP3.19
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-1-methylpyridin-2-one?
The IUPAC name of 6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-1-methylpyridin-2-one (CID 118954779) is 6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-1-methylpyridin-2-one.
What is the SMILES notation for 6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-1-methylpyridin-2-one?
The canonical SMILES for 6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-1-methylpyridin-2-one is Cn1c(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2F)cccc1=O.
What is the InChIKey of 6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-1-methylpyridin-2-one?
The InChIKey is TYEQLJVPHLCAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O3/c1-30-22(3-2-4-23(30)32)25(33)18-12-17(19(26)13-20(18)27)24-16-6-5-15(11-21(16)28-14-29-24)31-7-9-34-10-8-31/h2-6,11-14,25,33H,7-10H2,1H3.
What are the key properties of 6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-1-methylpyridin-2-one?
6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-1-methylpyridin-2-one has a molecular weight of 464.47 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2,4-difluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-1-methylpyridin-2-one is sourced from PubChem (CID 118954779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).