1-[(2S,6R)-4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone

C24H32N10O2 — CID 25242553

About 1-[(2S,6R)-4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone

1-[(2S,6R)-4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone (PubChem CID 25242553) has the molecular formula C24H32N10O2 and a molecular weight of 492.59 g/mol. Its IUPAC name is 1-[(2S,6R)-4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,6R)-4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 25242553
• Molecular Formula: C24H32N10O2
• Molecular Weight: 492.59 g/mol
• Exact Mass: 492.27
• IUPAC Name: 1-[(2S,6R)-4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone
• SMILES: CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)C[C@@H]1C
• InChI: InChI=1S/C24H32N10O2/c1-16-13-32(14-17(2)33(16)18(3)35)21-12-22(27-15-26-21)34-23(25)29-24(30-34)28-19-4-6-20(7-5-19)31-8-10-36-11-9-31/h4-7,12,15-17H,8-11,13-14H2,1-3H3,(H3,25,28,29,30)/t16-,17+
• InChIKey: KIZXHCAEJHDFJZ-CALCHBBNSA-N
• XLogP: 1.67
• TPSA: 130.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.59
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone?

The IUPAC name of 1-[(2S,6R)-4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone (CID 25242553) is 1-[(2S,6R)-4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S,6R)-4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone?

The canonical SMILES for 1-[(2S,6R)-4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone is CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(N5CCOCC5)cc4)nc3N)ncn2)C[C@@H]1C.

What is the InChIKey of 1-[(2S,6R)-4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone?

The InChIKey is KIZXHCAEJHDFJZ-CALCHBBNSA-N. The full InChI is InChI=1S/C24H32N10O2/c1-16-13-32(14-17(2)33(16)18(3)35)21-12-22(27-15-26-21)34-23(25)29-24(30-34)28-19-4-6-20(7-5-19)31-8-10-36-11-9-31/h4-7,12,15-17H,8-11,13-14H2,1-3H3,(H3,25,28,29,30)/t16-,17+.

What are the key properties of 1-[(2S,6R)-4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone?

1-[(2S,6R)-4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone has a molecular weight of 492.59 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,6R)-4-[6-[5-amino-3-(4-morpholin-4-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 25242553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).