[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol

C25H23ClFN5O3 — CID 118954913

IUPAC[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol
SMILESCOc1cc(C)c(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C25H23ClFN5O3/c1-14-9-22(34-2)30-31-23(14)25(33)17-11-18(20(27)12-19(17)26)24-16-4-3-15(10-21(16)28-13-29-24)32-5-7-35-8-6-32/h3-4,9-13,25,33H,5-8H2,1-2H3
InChIKeyUSOUBBMUUGTPON-UHFFFAOYSA-N
MW495.94 g/mol
LogP4.11
Rot. Bonds5

About [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol

[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol (PubChem CID 118954913) has the molecular formula C25H23ClFN5O3 and a molecular weight of 495.94 g/mol. Its IUPAC name is [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol.

Molecular Properties

Compound Name[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol
PubChem CID118954913
Molecular FormulaC25H23ClFN5O3
Molecular Weight495.94 g/mol
Exact Mass495.15
IUPAC Name[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol
SMILESCOc1cc(C)c(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C25H23ClFN5O3/c1-14-9-22(34-2)30-31-23(14)25(33)17-11-18(20(27)12-19(17)26)24-16-4-3-15(10-21(16)28-13-29-24)32-5-7-35-8-6-32/h3-4,9-13,25,33H,5-8H2,1-2H3
InChIKeyUSOUBBMUUGTPON-UHFFFAOYSA-N
XLogP4.11
TPSA93.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol?
The IUPAC name of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol (CID 118954913) is [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol.
What is the SMILES notation for [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol?
The canonical SMILES for [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol is COc1cc(C)c(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1.
What is the InChIKey of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol?
The InChIKey is USOUBBMUUGTPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O3/c1-14-9-22(34-2)30-31-23(14)25(33)17-11-18(20(27)12-19(17)26)24-16-4-3-15(10-21(16)28-13-29-24)32-5-7-35-8-6-32/h3-4,9-13,25,33H,5-8H2,1-2H3.
What are the key properties of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol?
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol has a molecular weight of 495.94 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxy-4-methylpyridazin-3-yl)methanol is sourced from PubChem (CID 118954913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).