(S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol

C25H23ClFN5O3 — CID 164929889

IUPAC(S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
SMILESCOc1ccc([C@@H](O)c2cc(-c3cc(N)nc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C25H23ClFN5O3/c1-34-24-5-4-21(30-31-24)25(33)18-11-17(20(27)13-19(18)26)16-12-23(28)29-22-10-14(2-3-15(16)22)32-6-8-35-9-7-32/h2-5,10-13,25,33H,6-9H2,1H3,(H2,28,29)/t25-/m0/s1
InChIKeyTXIVCEAKBIBYJB-VWLOTQADSA-N
MW495.94 g/mol
LogP3.99
Rot. Bonds5

About (S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol

(S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol (PubChem CID 164929889) has the molecular formula C25H23ClFN5O3 and a molecular weight of 495.94 g/mol. Its IUPAC name is (S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol.

Molecular Properties

Compound Name(S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
PubChem CID164929889
Molecular FormulaC25H23ClFN5O3
Molecular Weight495.94 g/mol
Exact Mass495.15
IUPAC Name(S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
SMILESCOc1ccc([C@@H](O)c2cc(-c3cc(N)nc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C25H23ClFN5O3/c1-34-24-5-4-21(30-31-24)25(33)18-11-17(20(27)13-19(18)26)16-12-23(28)29-22-10-14(2-3-15(16)22)32-6-8-35-9-7-32/h2-5,10-13,25,33H,6-9H2,1H3,(H2,28,29)/t25-/m0/s1
InChIKeyTXIVCEAKBIBYJB-VWLOTQADSA-N
XLogP3.99
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
CID 164929903
[5-(2-amino-8-fluoro-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol;[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;[2-chloro-4-fluoro-5-(7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol;[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
CID 167579919
(S)-[2-chloro-4-fluoro-5-(8-fluoro-7-morpholin-4-ylcinnolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methanol
CID 164929910
[2-chloro-5-(5,6-dideuterio-7-morpholin-4-ylquinazolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
CID 118954836
methyl 2-[6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]pyridazin-3-yl]oxyacetate
CID 118954756
(S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
CID 164929961
5-fluoro-2-[hydroxy-(6-methoxypyridazin-3-yl)methyl]-4-(7-morpholin-4-ylpyrido[3,2-d]pyrimidin-4-yl)phenol
CID 137315182
[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol
CID 144744962
ethane;[4-fluoro-2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-[6-(oxetan-3-yloxy)pyridazin-3-yl]methanol
CID 144744961
[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-pyrazin-2-ylmethanol
CID 118954905
2-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinolin-4-yl)phenyl]-2-(6-chloropyridazin-3-yl)acetonitrile
CID 164929917
6-[[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-hydroxymethyl]-2-(2-hydroxyethyl)pyridazin-3-one
CID 118954862

Frequently Asked Questions

What is the IUPAC name of (S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol?
The IUPAC name of (S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol (CID 164929889) is (S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol.
What is the SMILES notation for (S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol?
The canonical SMILES for (S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol is COc1ccc([C@@H](O)c2cc(-c3cc(N)nc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1.
What is the InChIKey of (S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol?
The InChIKey is TXIVCEAKBIBYJB-VWLOTQADSA-N. The full InChI is InChI=1S/C25H23ClFN5O3/c1-34-24-5-4-21(30-31-24)25(33)18-11-17(20(27)13-19(18)26)16-12-23(28)29-22-10-14(2-3-15(16)22)32-6-8-35-9-7-32/h2-5,10-13,25,33H,6-9H2,1H3,(H2,28,29)/t25-/m0/s1.
What are the key properties of (S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol?
(S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol has a molecular weight of 495.94 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[5-(2-amino-7-morpholin-4-ylquinolin-4-yl)-2-chloro-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol is sourced from PubChem (CID 164929889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).