[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone

C22H26N8O3 — CID 58976440

IUPAC[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccc(C(=O)N2CCOCC2)cn1
InChIInChI=1S/C22H26N8O3/c23-21-26-22(25-17-2-4-18(5-3-17)28-7-11-32-12-8-28)27-30(21)19-6-1-16(15-24-19)20(31)29-9-13-33-14-10-29/h1-6,15H,7-14H2,(H3,23,25,26,27)
InChIKeyOWLDUDLJQCEBTA-UHFFFAOYSA-N
MW450.50 g/mol
LogP1.30
Rot. Bonds5

About [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone

[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 58976440) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone
PubChem CID58976440
Molecular FormulaC22H26N8O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Name[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccc(C(=O)N2CCOCC2)cn1
InChIInChI=1S/C22H26N8O3/c23-21-26-22(25-17-2-4-18(5-3-17)28-7-11-32-12-8-28)27-30(21)19-6-1-16(15-24-19)20(31)29-9-13-33-14-10-29/h1-6,15H,7-14H2,(H3,23,25,26,27)
InChIKeyOWLDUDLJQCEBTA-UHFFFAOYSA-N
XLogP1.30
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone (CID 58976440) is [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone is Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccc(C(=O)N2CCOCC2)cn1.
What is the InChIKey of [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is OWLDUDLJQCEBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3/c23-21-26-22(25-17-2-4-18(5-3-17)28-7-11-32-12-8-28)27-30(21)19-6-1-16(15-24-19)20(31)29-9-13-33-14-10-29/h1-6,15H,7-14H2,(H3,23,25,26,27).
What are the key properties of [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone?
[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 450.50 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58976440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).