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

C30H29N5O3 — CID 23156484

IUPAC2-[N-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]anilino]ethanol
SMILESCc1ccc(Oc2ccnc3ccc(OCCCN(CCO)c4ccccc4)cc23)c(-c2ncccn2)n1
InChIInChI=1S/C30H29N5O3/c1-22-9-12-28(29(34-22)30-32-14-5-15-33-30)38-27-13-16-31-26-11-10-24(21-25(26)27)37-20-6-17-35(18-19-36)23-7-3-2-4-8-23/h2-5,7-16,21,36H,6,17-20H2,1H3
InChIKeyVQUUDHVVXDBHBU-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.46
Rot. Bonds11

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

2-[N-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]anilino]ethanol (PubChem CID 23156484) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[N-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]anilino]ethanol
PubChem CID23156484
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name2-[N-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]anilino]ethanol
SMILESCc1ccc(Oc2ccnc3ccc(OCCCN(CCO)c4ccccc4)cc23)c(-c2ncccn2)n1
InChIInChI=1S/C30H29N5O3/c1-22-9-12-28(29(34-22)30-32-14-5-15-33-30)38-27-13-16-31-26-11-10-24(21-25(26)27)37-20-6-17-35(18-19-36)23-7-3-2-4-8-23/h2-5,7-16,21,36H,6,17-20H2,1H3
InChIKeyVQUUDHVVXDBHBU-UHFFFAOYSA-N
XLogP5.46
TPSA93.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.46
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-[N-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]anilino]ethanol?
The IUPAC name of 2-[N-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]anilino]ethanol (CID 23156484) is 2-[N-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]anilino]ethanol.
What is the SMILES notation for 2-[N-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]anilino]ethanol?
The canonical SMILES for 2-[N-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]anilino]ethanol is Cc1ccc(Oc2ccnc3ccc(OCCCN(CCO)c4ccccc4)cc23)c(-c2ncccn2)n1.
What is the InChIKey of 2-[N-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]anilino]ethanol?
The InChIKey is VQUUDHVVXDBHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-22-9-12-28(29(34-22)30-32-14-5-15-33-30)38-27-13-16-31-26-11-10-24(21-25(26)27)37-20-6-17-35(18-19-36)23-7-3-2-4-8-23/h2-5,7-16,21,36H,6,17-20H2,1H3.
What are the key properties of 2-[N-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]anilino]ethanol?
2-[N-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]anilino]ethanol has a molecular weight of 507.59 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[3-[4-[(6-methyl-2-pyrimidin-2-yl-3-pyridinyl)oxy]quinolin-6-yl]oxypropyl]anilino]ethanol is sourced from PubChem (CID 23156484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).