[2-chloro-5-[2-methyl-3-[2-(6-methyl-3-pyridinyl)ethynyl]-4-pyridinyl]phenyl]-morpholin-4-ylmethanone

C25H22ClN3O2 — CID 58235249

IUPAC[2-chloro-5-[2-methyl-3-[2-(6-methyl-3-pyridinyl)ethynyl]-4-pyridinyl]phenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(C#Cc2c(-c3ccc(Cl)c(C(=O)N4CCOCC4)c3)ccnc2C)cn1
InChIInChI=1S/C25H22ClN3O2/c1-17-3-4-19(16-28-17)5-7-21-18(2)27-10-9-22(21)20-6-8-24(26)23(15-20)25(30)29-11-13-31-14-12-29/h3-4,6,8-10,15-16H,11-14H2,1-2H3
InChIKeyHLXBXBHJRQZOKL-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.29
Rot. Bonds2

About [2-chloro-5-[2-methyl-3-[2-(6-methyl-3-pyridinyl)ethynyl]-4-pyridinyl]phenyl]-morpholin-4-ylmethanone

[2-chloro-5-[2-methyl-3-[2-(6-methyl-3-pyridinyl)ethynyl]-4-pyridinyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 58235249) has the molecular formula C25H22ClN3O2 and a molecular weight of 431.92 g/mol. Its IUPAC name is [2-chloro-5-[2-methyl-3-[2-(6-methyl-3-pyridinyl)ethynyl]-4-pyridinyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-chloro-5-[2-methyl-3-[2-(6-methyl-3-pyridinyl)ethynyl]-4-pyridinyl]phenyl]-morpholin-4-ylmethanone
PubChem CID58235249
Molecular FormulaC25H22ClN3O2
Molecular Weight431.92 g/mol
Exact Mass431.14
IUPAC Name[2-chloro-5-[2-methyl-3-[2-(6-methyl-3-pyridinyl)ethynyl]-4-pyridinyl]phenyl]-morpholin-4-ylmethanone
SMILESCc1ccc(C#Cc2c(-c3ccc(Cl)c(C(=O)N4CCOCC4)c3)ccnc2C)cn1
InChIInChI=1S/C25H22ClN3O2/c1-17-3-4-19(16-28-17)5-7-21-18(2)27-10-9-22(21)20-6-8-24(26)23(15-20)25(30)29-11-13-31-14-12-29/h3-4,6,8-10,15-16H,11-14H2,1-2H3
InChIKeyHLXBXBHJRQZOKL-UHFFFAOYSA-N
XLogP4.29
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[2-methyl-3-[2-(6-methyl-3-pyridinyl)ethynyl]-4-pyridinyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-chloro-5-[2-methyl-3-[2-(6-methyl-3-pyridinyl)ethynyl]-4-pyridinyl]phenyl]-morpholin-4-ylmethanone (CID 58235249) is [2-chloro-5-[2-methyl-3-[2-(6-methyl-3-pyridinyl)ethynyl]-4-pyridinyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-chloro-5-[2-methyl-3-[2-(6-methyl-3-pyridinyl)ethynyl]-4-pyridinyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-chloro-5-[2-methyl-3-[2-(6-methyl-3-pyridinyl)ethynyl]-4-pyridinyl]phenyl]-morpholin-4-ylmethanone is Cc1ccc(C#Cc2c(-c3ccc(Cl)c(C(=O)N4CCOCC4)c3)ccnc2C)cn1.
What is the InChIKey of [2-chloro-5-[2-methyl-3-[2-(6-methyl-3-pyridinyl)ethynyl]-4-pyridinyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is HLXBXBHJRQZOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O2/c1-17-3-4-19(16-28-17)5-7-21-18(2)27-10-9-22(21)20-6-8-24(26)23(15-20)25(30)29-11-13-31-14-12-29/h3-4,6,8-10,15-16H,11-14H2,1-2H3.
What are the key properties of [2-chloro-5-[2-methyl-3-[2-(6-methyl-3-pyridinyl)ethynyl]-4-pyridinyl]phenyl]-morpholin-4-ylmethanone?
[2-chloro-5-[2-methyl-3-[2-(6-methyl-3-pyridinyl)ethynyl]-4-pyridinyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 431.92 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[2-methyl-3-[2-(6-methyl-3-pyridinyl)ethynyl]-4-pyridinyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58235249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).