[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyrido[3,4-d]pyridazin-1-yl)methanol

C27H22ClFN6O3 — CID 118954879

IUPAC[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyrido[3,4-d]pyridazin-1-yl)methanol
SMILESCOc1nnc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)c2ccncc12
InChIInChI=1S/C27H22ClFN6O3/c1-37-27-20-13-30-5-4-16(20)25(33-34-27)26(36)18-11-19(22(29)12-21(18)28)24-17-3-2-15(10-23(17)31-14-32-24)35-6-8-38-9-7-35/h2-5,10-14,26,36H,6-9H2,1H3
InChIKeyOYABTHYQTFVSLR-UHFFFAOYSA-N
MW532.96 g/mol
LogP4.35
Rot. Bonds5

About [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyrido[3,4-d]pyridazin-1-yl)methanol

[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyrido[3,4-d]pyridazin-1-yl)methanol (PubChem CID 118954879) has the molecular formula C27H22ClFN6O3 and a molecular weight of 532.96 g/mol. Its IUPAC name is [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyrido[3,4-d]pyridazin-1-yl)methanol.

Molecular Properties

Compound Name[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyrido[3,4-d]pyridazin-1-yl)methanol
PubChem CID118954879
Molecular FormulaC27H22ClFN6O3
Molecular Weight532.96 g/mol
Exact Mass532.14
IUPAC Name[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyrido[3,4-d]pyridazin-1-yl)methanol
SMILESCOc1nnc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)c2ccncc12
InChIInChI=1S/C27H22ClFN6O3/c1-37-27-20-13-30-5-4-16(20)25(33-34-27)26(36)18-11-19(22(29)12-21(18)28)24-17-3-2-15(10-23(17)31-14-32-24)35-6-8-38-9-7-35/h2-5,10-14,26,36H,6-9H2,1H3
InChIKeyOYABTHYQTFVSLR-UHFFFAOYSA-N
XLogP4.35
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.96
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-(4-methoxypyrido[3,4-d]pyridazin-1-yl)methanol?
The IUPAC name of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyrido[3,4-d]pyridazin-1-yl)methanol (CID 118954879) is [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyrido[3,4-d]pyridazin-1-yl)methanol.
What is the SMILES notation for [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyrido[3,4-d]pyridazin-1-yl)methanol?
The canonical SMILES for [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyrido[3,4-d]pyridazin-1-yl)methanol is COc1nnc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)c2ccncc12.
What is the InChIKey of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyrido[3,4-d]pyridazin-1-yl)methanol?
The InChIKey is OYABTHYQTFVSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O3/c1-37-27-20-13-30-5-4-16(20)25(33-34-27)26(36)18-11-19(22(29)12-21(18)28)24-17-3-2-15(10-23(17)31-14-32-24)35-6-8-38-9-7-35/h2-5,10-14,26,36H,6-9H2,1H3.
What are the key properties of [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyrido[3,4-d]pyridazin-1-yl)methanol?
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyrido[3,4-d]pyridazin-1-yl)methanol has a molecular weight of 532.96 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(4-methoxypyrido[3,4-d]pyridazin-1-yl)methanol is sourced from PubChem (CID 118954879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).