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

C23H20ClFN4O — CID 126531516

IUPAC3-chloro-6-(2-ethoxypyrimidin-5-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine
SMILESCCOc1ncc(-c2ccc3ncc(Cl)c(N[C@H](C)c4ccccc4F)c3c2)cn1
InChIInChI=1S/C23H20ClFN4O/c1-3-30-23-27-11-16(12-28-23)15-8-9-21-18(10-15)22(19(24)13-26-21)29-14(2)17-6-4-5-7-20(17)25/h4-14H,3H2,1-2H3,(H,26,29)/t14-/m1/s1
InChIKeyZEIYVSAQBQHHFU-CQSZACIVSA-N
MW422.89 g/mol
LogP6.06
Rot. Bonds6

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

3-chloro-6-(2-ethoxypyrimidin-5-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine (PubChem CID 126531516) has the molecular formula C23H20ClFN4O and a molecular weight of 422.89 g/mol. Its IUPAC name is 3-chloro-6-(2-ethoxypyrimidin-5-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine.

Molecular Properties

Compound Name3-chloro-6-(2-ethoxypyrimidin-5-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine
PubChem CID126531516
Molecular FormulaC23H20ClFN4O
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name3-chloro-6-(2-ethoxypyrimidin-5-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine
SMILESCCOc1ncc(-c2ccc3ncc(Cl)c(N[C@H](C)c4ccccc4F)c3c2)cn1
InChIInChI=1S/C23H20ClFN4O/c1-3-30-23-27-11-16(12-28-23)15-8-9-21-18(10-15)22(19(24)13-26-21)29-14(2)17-6-4-5-7-20(17)25/h4-14H,3H2,1-2H3,(H,26,29)/t14-/m1/s1
InChIKeyZEIYVSAQBQHHFU-CQSZACIVSA-N
XLogP6.06
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.89
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-(2-ethoxypyrimidin-5-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine?
The IUPAC name of 3-chloro-6-(2-ethoxypyrimidin-5-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine (CID 126531516) is 3-chloro-6-(2-ethoxypyrimidin-5-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine.
What is the SMILES notation for 3-chloro-6-(2-ethoxypyrimidin-5-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine?
The canonical SMILES for 3-chloro-6-(2-ethoxypyrimidin-5-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine is CCOc1ncc(-c2ccc3ncc(Cl)c(N[C@H](C)c4ccccc4F)c3c2)cn1.
What is the InChIKey of 3-chloro-6-(2-ethoxypyrimidin-5-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine?
The InChIKey is ZEIYVSAQBQHHFU-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20ClFN4O/c1-3-30-23-27-11-16(12-28-23)15-8-9-21-18(10-15)22(19(24)13-26-21)29-14(2)17-6-4-5-7-20(17)25/h4-14H,3H2,1-2H3,(H,26,29)/t14-/m1/s1.
What are the key properties of 3-chloro-6-(2-ethoxypyrimidin-5-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine?
3-chloro-6-(2-ethoxypyrimidin-5-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine has a molecular weight of 422.89 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-(2-ethoxypyrimidin-5-yl)-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine is sourced from PubChem (CID 126531516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).