3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol

C27H25ClFN3O — CID 126531121

IUPAC3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol
SMILESCC(Nc1c(Cl)cnc2ccc(-c3ccc(C4(N)CC(O)C4)cc3)cc12)c1ccccc1F
InChIInChI=1S/C27H25ClFN3O/c1-16(21-4-2-3-5-24(21)29)32-26-22-12-18(8-11-25(22)31-15-23(26)28)17-6-9-19(10-7-17)27(30)13-20(33)14-27/h2-12,15-16,20,33H,13-14,30H2,1H3,(H,31,32)
InChIKeyPNARLAYBMPFEQR-UHFFFAOYSA-N
MW461.97 g/mol
LogP6.18
Rot. Bonds5

About 3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol

3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol (PubChem CID 126531121) has the molecular formula C27H25ClFN3O and a molecular weight of 461.97 g/mol. Its IUPAC name is 3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol
PubChem CID126531121
Molecular FormulaC27H25ClFN3O
Molecular Weight461.97 g/mol
Exact Mass461.17
IUPAC Name3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol
SMILESCC(Nc1c(Cl)cnc2ccc(-c3ccc(C4(N)CC(O)C4)cc3)cc12)c1ccccc1F
InChIInChI=1S/C27H25ClFN3O/c1-16(21-4-2-3-5-24(21)29)32-26-22-12-18(8-11-25(22)31-15-23(26)28)17-6-9-19(10-7-17)27(30)13-20(33)14-27/h2-12,15-16,20,33H,13-14,30H2,1H3,(H,31,32)
InChIKeyPNARLAYBMPFEQR-UHFFFAOYSA-N
XLogP6.18
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol?
The IUPAC name of 3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol (CID 126531121) is 3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol.
What is the SMILES notation for 3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol?
The canonical SMILES for 3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol is CC(Nc1c(Cl)cnc2ccc(-c3ccc(C4(N)CC(O)C4)cc3)cc12)c1ccccc1F.
What is the InChIKey of 3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol?
The InChIKey is PNARLAYBMPFEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O/c1-16(21-4-2-3-5-24(21)29)32-26-22-12-18(8-11-25(22)31-15-23(26)28)17-6-9-19(10-7-17)27(30)13-20(33)14-27/h2-12,15-16,20,33H,13-14,30H2,1H3,(H,31,32).
What are the key properties of 3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol?
3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol has a molecular weight of 461.97 g/mol, XLogP of 6.18, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-[3-chloro-4-[1-(2-fluorophenyl)ethylamino]quinolin-6-yl]phenyl]cyclobutan-1-ol is sourced from PubChem (CID 126531121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).