1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine

C34H37Cl3N6O4 — CID 161395464

IUPAC1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine
SMILESC1COCCN1.CC(=O)c1ccc(Nc2cc(Cl)nc(Cl)c2)cc1.CC(=O)c1ccc(Nc2cc(Cl)nc(N3CCOCC3)c2)cc1
InChIInChI=1S/C17H18ClN3O2.C13H10Cl2N2O.C4H9NO/c1-12(22)13-2-4-14(5-3-13)19-15-10-16(18)20-17(11-15)21-6-8-23-9-7-21;1-8(18)9-2-4-10(5-3-9)16-11-6-12(14)17-13(15)7-11;1-3-6-4-2-5-1/h2-5,10-11H,6-9H2,1H3,(H,19,20);2-7H,1H3,(H,16,17);5H,1-4H2
InChIKeyVTNQSRXPDLGOKR-UHFFFAOYSA-N
MW700.07 g/mol
LogP7.46
Rot. Bonds7

About 1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine

1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine (PubChem CID 161395464) has the molecular formula C34H37Cl3N6O4 and a molecular weight of 700.07 g/mol. Its IUPAC name is 1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine.

Molecular Properties

Compound Name1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine
PubChem CID161395464
Molecular FormulaC34H37Cl3N6O4
Molecular Weight700.07 g/mol
Exact Mass698.19
IUPAC Name1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine
SMILESC1COCCN1.CC(=O)c1ccc(Nc2cc(Cl)nc(Cl)c2)cc1.CC(=O)c1ccc(Nc2cc(Cl)nc(N3CCOCC3)c2)cc1
InChIInChI=1S/C17H18ClN3O2.C13H10Cl2N2O.C4H9NO/c1-12(22)13-2-4-14(5-3-13)19-15-10-16(18)20-17(11-15)21-6-8-23-9-7-21;1-8(18)9-2-4-10(5-3-9)16-11-6-12(14)17-13(15)7-11;1-3-6-4-2-5-1/h2-5,10-11H,6-9H2,1H3,(H,19,20);2-7H,1H3,(H,16,17);5H,1-4H2
InChIKeyVTNQSRXPDLGOKR-UHFFFAOYSA-N
XLogP7.46
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.07
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine?
The IUPAC name of 1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine (CID 161395464) is 1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine.
What is the SMILES notation for 1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine?
The canonical SMILES for 1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine is C1COCCN1.CC(=O)c1ccc(Nc2cc(Cl)nc(Cl)c2)cc1.CC(=O)c1ccc(Nc2cc(Cl)nc(N3CCOCC3)c2)cc1.
What is the InChIKey of 1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine?
The InChIKey is VTNQSRXPDLGOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2.C13H10Cl2N2O.C4H9NO/c1-12(22)13-2-4-14(5-3-13)19-15-10-16(18)20-17(11-15)21-6-8-23-9-7-21;1-8(18)9-2-4-10(5-3-9)16-11-6-12(14)17-13(15)7-11;1-3-6-4-2-5-1/h2-5,10-11H,6-9H2,1H3,(H,19,20);2-7H,1H3,(H,16,17);5H,1-4H2.
What are the key properties of 1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine?
1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine has a molecular weight of 700.07 g/mol, XLogP of 7.46, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chloro-6-morpholin-4-yl-4-pyridinyl)amino]phenyl]ethanone;1-[4-[(2,6-dichloro-4-pyridinyl)amino]phenyl]ethanone;morpholine is sourced from PubChem (CID 161395464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).