2-[methyl-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]amino]ethanol

C25H27N5O3 — CID 23156550

IUPAC2-[methyl-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]amino]ethanol
SMILESCc1ccc(Oc2ccnc3ccc(OCCCN(C)CCO)cc23)c(-c2ncccn2)n1
InChIInChI=1S/C25H27N5O3/c1-18-5-8-23(24(29-18)25-27-10-3-11-28-25)33-22-9-12-26-21-7-6-19(17-20(21)22)32-16-4-13-30(2)14-15-31/h3,5-12,17,31H,4,13-16H2,1-2H3
InChIKeyKLGATSCFTUTZDU-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.88
Rot. Bonds10

About 2-[methyl-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]amino]ethanol

2-[methyl-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]amino]ethanol (PubChem CID 23156550) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-[methyl-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]amino]ethanol.

Molecular Properties

Compound Name2-[methyl-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]amino]ethanol
PubChem CID23156550
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name2-[methyl-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]amino]ethanol
SMILESCc1ccc(Oc2ccnc3ccc(OCCCN(C)CCO)cc23)c(-c2ncccn2)n1
InChIInChI=1S/C25H27N5O3/c1-18-5-8-23(24(29-18)25-27-10-3-11-28-25)33-22-9-12-26-21-7-6-19(17-20(21)22)32-16-4-13-30(2)14-15-31/h3,5-12,17,31H,4,13-16H2,1-2H3
InChIKeyKLGATSCFTUTZDU-UHFFFAOYSA-N
XLogP3.88
TPSA93.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]amino]ethanol?
The IUPAC name of 2-[methyl-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]amino]ethanol (CID 23156550) is 2-[methyl-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]amino]ethanol.
What is the SMILES notation for 2-[methyl-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]amino]ethanol?
The canonical SMILES for 2-[methyl-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]amino]ethanol is Cc1ccc(Oc2ccnc3ccc(OCCCN(C)CCO)cc23)c(-c2ncccn2)n1.
What is the InChIKey of 2-[methyl-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]amino]ethanol?
The InChIKey is KLGATSCFTUTZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-18-5-8-23(24(29-18)25-27-10-3-11-28-25)33-22-9-12-26-21-7-6-19(17-20(21)22)32-16-4-13-30(2)14-15-31/h3,5-12,17,31H,4,13-16H2,1-2H3.
What are the key properties of 2-[methyl-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]amino]ethanol?
2-[methyl-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]amino]ethanol has a molecular weight of 445.52 g/mol, XLogP of 3.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]amino]ethanol is sourced from PubChem (CID 23156550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).