3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenol

C25H24ClFN4O2 — CID 126531223

IUPAC3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenol
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(N[C@H](C)c2cc(O)ccc2F)c1Cl
InChIInChI=1S/C25H24ClFN4O2/c1-13(18-10-17(32)6-7-20(18)27)31-23-19-9-15(5-8-21(19)30-14(2)22(23)26)16-11-28-24(29-12-16)25(3,4)33/h5-13,32-33H,1-4H3,(H,30,31)/t13-/m1/s1
InChIKeyNVLLFVHGBXLJDC-CYBMUJFWSA-N
MW466.94 g/mol
LogP5.90
Rot. Bonds5

About 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenol

3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenol (PubChem CID 126531223) has the molecular formula C25H24ClFN4O2 and a molecular weight of 466.94 g/mol. Its IUPAC name is 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenol.

Molecular Properties

Compound Name3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenol
PubChem CID126531223
Molecular FormulaC25H24ClFN4O2
Molecular Weight466.94 g/mol
Exact Mass466.16
IUPAC Name3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenol
SMILESCc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(N[C@H](C)c2cc(O)ccc2F)c1Cl
InChIInChI=1S/C25H24ClFN4O2/c1-13(18-10-17(32)6-7-20(18)27)31-23-19-9-15(5-8-21(19)30-14(2)22(23)26)16-11-28-24(29-12-16)25(3,4)33/h5-13,32-33H,1-4H3,(H,30,31)/t13-/m1/s1
InChIKeyNVLLFVHGBXLJDC-CYBMUJFWSA-N
XLogP5.90
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenol?
The IUPAC name of 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenol (CID 126531223) is 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenol.
What is the SMILES notation for 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenol?
The canonical SMILES for 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenol is Cc1nc2ccc(-c3cnc(C(C)(C)O)nc3)cc2c(N[C@H](C)c2cc(O)ccc2F)c1Cl.
What is the InChIKey of 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenol?
The InChIKey is NVLLFVHGBXLJDC-CYBMUJFWSA-N. The full InChI is InChI=1S/C25H24ClFN4O2/c1-13(18-10-17(32)6-7-20(18)27)31-23-19-9-15(5-8-21(19)30-14(2)22(23)26)16-11-28-24(29-12-16)25(3,4)33/h5-13,32-33H,1-4H3,(H,30,31)/t13-/m1/s1.
What are the key properties of 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenol?
3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenol has a molecular weight of 466.94 g/mol, XLogP of 5.90, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[3-chloro-6-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-2-methylquinolin-4-yl]amino]ethyl]-4-fluorophenol is sourced from PubChem (CID 126531223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).