3-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propan-1-ol

C23H30N10O3 — CID 164829226

About 3-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propan-1-ol

3-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propan-1-ol (PubChem CID 164829226) has the molecular formula C23H30N10O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 3-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propan-1-ol.

Molecular Properties

• Compound Name: 3-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propan-1-ol
• PubChem CID: 164829226
• Molecular Formula: C23H30N10O3
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.25
• IUPAC Name: 3-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propan-1-ol
• SMILES: CN(CCN1CCN(c2ccc(OCCCO)cn2)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1
• InChI: InChI=1S/C23H30N10O3/c1-30(19-15-20-27-21(22-25-5-14-36-22)29-33(20)23(24)28-19)6-7-31-8-10-32(11-9-31)18-4-3-17(16-26-18)35-13-2-12-34/h3-5,14-16,34H,2,6-13H2,1H3,(H2,24,28)
• InChIKey: FYWBXWNBRHXGJO-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 147.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propan-1-ol?

The IUPAC name of 3-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propan-1-ol (CID 164829226) is 3-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propan-1-ol.

What is the SMILES notation for 3-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propan-1-ol?

The canonical SMILES for 3-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propan-1-ol is CN(CCN1CCN(c2ccc(OCCCO)cn2)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1.

What is the InChIKey of 3-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propan-1-ol?

The InChIKey is FYWBXWNBRHXGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N10O3/c1-30(19-15-20-27-21(22-25-5-14-36-22)29-33(20)23(24)28-19)6-7-31-8-10-32(11-9-31)18-4-3-17(16-26-18)35-13-2-12-34/h3-5,14-16,34H,2,6-13H2,1H3,(H2,24,28).

What are the key properties of 3-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propan-1-ol?

3-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propan-1-ol has a molecular weight of 494.56 g/mol, XLogP of 0.78, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[4-[2-[[5-amino-2-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]-methylamino]ethyl]piperazin-1-yl]-3-pyridinyl]oxy]propan-1-ol is sourced from PubChem (CID 164829226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).