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]-5-chloro-3-pyridinyl]oxy]propan-1-ol

C23H29ClN10O3 — CID 164829253

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]-5-chloro-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]-5-chloro-3-pyridinyl]oxy]propan-1-ol (PubChem CID 164829253) has the molecular formula C23H29ClN10O3 and a molecular weight of 529.01 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]-5-chloro-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]-5-chloro-3-pyridinyl]oxy]propan-1-ol
• PubChem CID: 164829253
• Molecular Formula: C23H29ClN10O3
• Molecular Weight: 529.01 g/mol
• Exact Mass: 528.21
• 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]-5-chloro-3-pyridinyl]oxy]propan-1-ol
• SMILES: CN(CCN1CCN(c2ncc(OCCCO)cc2Cl)CC1)c1cc2nc(-c3ncco3)nn2c(N)n1
• InChI: InChI=1S/C23H29ClN10O3/c1-31(18-14-19-28-20(22-26-3-12-37-22)30-34(19)23(25)29-18)4-5-32-6-8-33(9-7-32)21-17(24)13-16(15-27-21)36-11-2-10-35/h3,12-15,35H,2,4-11H2,1H3,(H2,25,29)
• InChIKey: LZLURSMNNXGWSA-UHFFFAOYSA-N
• XLogP: 1.43
• TPSA: 147.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.01
LogP ≤ 5	1.43
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]-5-chloro-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]-5-chloro-3-pyridinyl]oxy]propan-1-ol (CID 164829253) 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]-5-chloro-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]-5-chloro-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]-5-chloro-3-pyridinyl]oxy]propan-1-ol is CN(CCN1CCN(c2ncc(OCCCO)cc2Cl)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]-5-chloro-3-pyridinyl]oxy]propan-1-ol?

The InChIKey is LZLURSMNNXGWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN10O3/c1-31(18-14-19-28-20(22-26-3-12-37-22)30-34(19)23(25)29-18)4-5-32-6-8-33(9-7-32)21-17(24)13-16(15-27-21)36-11-2-10-35/h3,12-15,35H,2,4-11H2,1H3,(H2,25,29).

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]-5-chloro-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]-5-chloro-3-pyridinyl]oxy]propan-1-ol has a molecular weight of 529.01 g/mol, XLogP of 1.43, 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]-5-chloro-3-pyridinyl]oxy]propan-1-ol is sourced from PubChem (CID 164829253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).