3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine

C25H23ClFN5O — CID 126532375

IUPAC3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(N4CCOCC4)nc3)cc12)c1ccccc1F
InChIInChI=1S/C25H23ClFN5O/c1-16(19-4-2-3-5-22(19)27)31-24-20-12-17(6-7-23(20)28-15-21(24)26)18-13-29-25(30-14-18)32-8-10-33-11-9-32/h2-7,12-16H,8-11H2,1H3,(H,28,31)/t16-/m1/s1
InChIKeySSWKKTLGSJEOGU-MRXNPFEDSA-N
MW463.94 g/mol
LogP5.49
Rot. Bonds5

About 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine

3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine (PubChem CID 126532375) has the molecular formula C25H23ClFN5O and a molecular weight of 463.94 g/mol. Its IUPAC name is 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine.

Molecular Properties

Compound Name3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine
PubChem CID126532375
Molecular FormulaC25H23ClFN5O
Molecular Weight463.94 g/mol
Exact Mass463.16
IUPAC Name3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine
SMILESC[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(N4CCOCC4)nc3)cc12)c1ccccc1F
InChIInChI=1S/C25H23ClFN5O/c1-16(19-4-2-3-5-22(19)27)31-24-20-12-17(6-7-23(20)28-15-21(24)26)18-13-29-25(30-14-18)32-8-10-33-11-9-32/h2-7,12-16H,8-11H2,1H3,(H,28,31)/t16-/m1/s1
InChIKeySSWKKTLGSJEOGU-MRXNPFEDSA-N
XLogP5.49
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.94
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine?
The IUPAC name of 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine (CID 126532375) is 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine.
What is the SMILES notation for 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine?
The canonical SMILES for 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine is C[C@@H](Nc1c(Cl)cnc2ccc(-c3cnc(N4CCOCC4)nc3)cc12)c1ccccc1F.
What is the InChIKey of 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine?
The InChIKey is SSWKKTLGSJEOGU-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H23ClFN5O/c1-16(19-4-2-3-5-22(19)27)31-24-20-12-17(6-7-23(20)28-15-21(24)26)18-13-29-25(30-14-18)32-8-10-33-11-9-32/h2-7,12-16H,8-11H2,1H3,(H,28,31)/t16-/m1/s1.
What are the key properties of 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine?
3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine has a molecular weight of 463.94 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1R)-1-(2-fluorophenyl)ethyl]-6-(2-morpholin-4-ylpyrimidin-5-yl)quinolin-4-amine is sourced from PubChem (CID 126532375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).