(S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol

C25H21Cl2FN4O3 — CID 164929961

IUPAC(S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
SMILESCOc1ccc([C@@H](O)c2cc(-c3ccnc4c(Cl)c(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C25H21Cl2FN4O3/c1-34-22-5-3-20(30-31-22)25(33)17-12-16(19(28)13-18(17)26)14-6-7-29-24-15(14)2-4-21(23(24)27)32-8-10-35-11-9-32/h2-7,12-13,25,33H,8-11H2,1H3/t25-/m0/s1
InChIKeyBJBSIMMQUKTVBU-VWLOTQADSA-N
MW515.37 g/mol
LogP5.06
Rot. Bonds5

About (S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol

(S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol (PubChem CID 164929961) has the molecular formula C25H21Cl2FN4O3 and a molecular weight of 515.37 g/mol. Its IUPAC name is (S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol.

Molecular Properties

Compound Name(S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
PubChem CID164929961
Molecular FormulaC25H21Cl2FN4O3
Molecular Weight515.37 g/mol
Exact Mass514.10
IUPAC Name(S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol
SMILESCOc1ccc([C@@H](O)c2cc(-c3ccnc4c(Cl)c(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
InChIInChI=1S/C25H21Cl2FN4O3/c1-34-22-5-3-20(30-31-22)25(33)17-12-16(19(28)13-18(17)26)14-6-7-29-24-15(14)2-4-21(23(24)27)32-8-10-35-11-9-32/h2-7,12-13,25,33H,8-11H2,1H3/t25-/m0/s1
InChIKeyBJBSIMMQUKTVBU-VWLOTQADSA-N
XLogP5.06
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.37
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Peposertib
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CID 117696333
(Rac)-Nedisertib
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CID 118954772
US10172859, Example 115
CID 118954817
US10172859, Example 116
CID 118954855
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CID 118954879
US10172859, Example 109
CID 118954913

Frequently Asked Questions

What is the IUPAC name of (S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol?
The IUPAC name of (S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol (CID 164929961) is (S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol.
What is the SMILES notation for (S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol?
The canonical SMILES for (S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol is COc1ccc([C@@H](O)c2cc(-c3ccnc4c(Cl)c(N5CCOCC5)ccc34)c(F)cc2Cl)nn1.
What is the InChIKey of (S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol?
The InChIKey is BJBSIMMQUKTVBU-VWLOTQADSA-N. The full InChI is InChI=1S/C25H21Cl2FN4O3/c1-34-22-5-3-20(30-31-22)25(33)17-12-16(19(28)13-18(17)26)14-6-7-29-24-15(14)2-4-21(23(24)27)32-8-10-35-11-9-32/h2-7,12-13,25,33H,8-11H2,1H3/t25-/m0/s1.
What are the key properties of (S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol?
(S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol has a molecular weight of 515.37 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[2-chloro-5-(8-chloro-7-morpholin-4-ylquinolin-4-yl)-4-fluorophenyl]-(6-methoxypyridazin-3-yl)methanol is sourced from PubChem (CID 164929961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).