2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol

C31H42FN5O5 — CID 68781112

IUPAC2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol
SMILESCCOc1cc(CN2CCC(Nc3nc(N4CCCCC4)c4cc(OC)c(OC)cc4n3)CC2)c(F)cc1OCCO
InChIInChI=1S/C31H42FN5O5/c1-4-41-28-16-21(24(32)18-29(28)42-15-14-38)20-36-12-8-22(9-13-36)33-31-34-25-19-27(40-3)26(39-2)17-23(25)30(35-31)37-10-6-5-7-11-37/h16-19,22,38H,4-15,20H2,1-3H3,(H,33,34,35)
InChIKeyRKHWQTMKZJSKRR-UHFFFAOYSA-N
MW583.71 g/mol
LogP4.62
Rot. Bonds12

About 2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol

2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol (PubChem CID 68781112) has the molecular formula C31H42FN5O5 and a molecular weight of 583.71 g/mol. Its IUPAC name is 2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol
PubChem CID68781112
Molecular FormulaC31H42FN5O5
Molecular Weight583.71 g/mol
Exact Mass583.32
IUPAC Name2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol
SMILESCCOc1cc(CN2CCC(Nc3nc(N4CCCCC4)c4cc(OC)c(OC)cc4n3)CC2)c(F)cc1OCCO
InChIInChI=1S/C31H42FN5O5/c1-4-41-28-16-21(24(32)18-29(28)42-15-14-38)20-36-12-8-22(9-13-36)33-31-34-25-19-27(40-3)26(39-2)17-23(25)30(35-31)37-10-6-5-7-11-37/h16-19,22,38H,4-15,20H2,1-3H3,(H,33,34,35)
InChIKeyRKHWQTMKZJSKRR-UHFFFAOYSA-N
XLogP4.62
TPSA101.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.71
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol?
The IUPAC name of 2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol (CID 68781112) is 2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol.
What is the SMILES notation for 2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol?
The canonical SMILES for 2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol is CCOc1cc(CN2CCC(Nc3nc(N4CCCCC4)c4cc(OC)c(OC)cc4n3)CC2)c(F)cc1OCCO.
What is the InChIKey of 2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol?
The InChIKey is RKHWQTMKZJSKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN5O5/c1-4-41-28-16-21(24(32)18-29(28)42-15-14-38)20-36-12-8-22(9-13-36)33-31-34-25-19-27(40-3)26(39-2)17-23(25)30(35-31)37-10-6-5-7-11-37/h16-19,22,38H,4-15,20H2,1-3H3,(H,33,34,35).
What are the key properties of 2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol?
2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol has a molecular weight of 583.71 g/mol, XLogP of 4.62, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-yl)amino]piperidin-1-yl]methyl]-2-ethoxy-5-fluorophenoxy]ethanol is sourced from PubChem (CID 68781112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).