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

C22H27N9O2 — CID 71036253

IUPAC[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccc(C(=O)N2CCNCC2)cn1
InChIInChI=1S/C22H27N9O2/c23-21-27-22(26-17-2-4-18(5-3-17)29-11-13-33-14-12-29)28-31(21)19-6-1-16(15-25-19)20(32)30-9-7-24-8-10-30/h1-6,15,24H,7-14H2,(H3,23,26,27,28)
InChIKeyZZUFZUXODSDNKU-UHFFFAOYSA-N
MW449.52 g/mol
LogP0.87
Rot. Bonds5

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

[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-piperazin-1-ylmethanone (PubChem CID 71036253) has the molecular formula C22H27N9O2 and a molecular weight of 449.52 g/mol. Its IUPAC name is [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-piperazin-1-ylmethanone
PubChem CID71036253
Molecular FormulaC22H27N9O2
Molecular Weight449.52 g/mol
Exact Mass449.23
IUPAC Name[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESNc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccc(C(=O)N2CCNCC2)cn1
InChIInChI=1S/C22H27N9O2/c23-21-27-22(26-17-2-4-18(5-3-17)29-11-13-33-14-12-29)28-31(21)19-6-1-16(15-25-19)20(32)30-9-7-24-8-10-30/h1-6,15,24H,7-14H2,(H3,23,26,27,28)
InChIKeyZZUFZUXODSDNKU-UHFFFAOYSA-N
XLogP0.87
TPSA126.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 50.87
H-Bond Donors ≤ 53
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]-piperazin-1-ylmethanone?
The IUPAC name of [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-piperazin-1-ylmethanone (CID 71036253) is [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-piperazin-1-ylmethanone?
The canonical SMILES for [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-piperazin-1-ylmethanone is Nc1nc(Nc2ccc(N3CCOCC3)cc2)nn1-c1ccc(C(=O)N2CCNCC2)cn1.
What is the InChIKey of [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-piperazin-1-ylmethanone?
The InChIKey is ZZUFZUXODSDNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N9O2/c23-21-27-22(26-17-2-4-18(5-3-17)29-11-13-33-14-12-29)28-31(21)19-6-1-16(15-25-19)20(32)30-9-7-24-8-10-30/h1-6,15,24H,7-14H2,(H3,23,26,27,28).
What are the key properties of [6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-piperazin-1-ylmethanone?
[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]-3-pyridinyl]-piperazin-1-ylmethanone has a molecular weight of 449.52 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 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]-piperazin-1-ylmethanone is sourced from PubChem (CID 71036253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).