6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-1-(2-propoxyethoxy)hexan-3-one

C28H36Cl2N4O6 — CID 157145196

About 6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-1-(2-propoxyethoxy)hexan-3-one

6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-1-(2-propoxyethoxy)hexan-3-one (PubChem CID 157145196) has the molecular formula C28H36Cl2N4O6 and a molecular weight of 595.52 g/mol. Its IUPAC name is 6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-1-(2-propoxyethoxy)hexan-3-one.

Molecular Properties

• Compound Name: 6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-1-(2-propoxyethoxy)hexan-3-one
• PubChem CID: 157145196
• Molecular Formula: C28H36Cl2N4O6
• Molecular Weight: 595.52 g/mol
• Exact Mass: 594.20
• IUPAC Name: 6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-1-(2-propoxyethoxy)hexan-3-one
• SMILES: CCCOCCOCCC(=O)CCCOc1ncc(Cl)cc1CC(=O)Cc1cnc2cc(Cl)nn2c1[C@H](C)OC
• InChI: InChI=1S/C28H36Cl2N4O6/c1-4-8-38-11-12-39-10-7-23(35)6-5-9-40-28-20(13-22(29)18-32-28)14-24(36)15-21-17-31-26-16-25(30)33-34(26)27(21)19(2)37-3/h13,16-19H,4-12,14-15H2,1-3H3/t19-/m0/s1
• InChIKey: XGGWSHNQEGOMBC-IBGZPJMESA-N
• XLogP: 5.05
• TPSA: 114.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-1-(2-propoxyethoxy)hexan-3-one?

The IUPAC name of 6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-1-(2-propoxyethoxy)hexan-3-one (CID 157145196) is 6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-1-(2-propoxyethoxy)hexan-3-one.

What is the SMILES notation for 6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-1-(2-propoxyethoxy)hexan-3-one?

The canonical SMILES for 6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-1-(2-propoxyethoxy)hexan-3-one is CCCOCCOCCC(=O)CCCOc1ncc(Cl)cc1CC(=O)Cc1cnc2cc(Cl)nn2c1[C@H](C)OC.

What is the InChIKey of 6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-1-(2-propoxyethoxy)hexan-3-one?

The InChIKey is XGGWSHNQEGOMBC-IBGZPJMESA-N. The full InChI is InChI=1S/C28H36Cl2N4O6/c1-4-8-38-11-12-39-10-7-23(35)6-5-9-40-28-20(13-22(29)18-32-28)14-24(36)15-21-17-31-26-16-25(30)33-34(26)27(21)19(2)37-3/h13,16-19H,4-12,14-15H2,1-3H3/t19-/m0/s1.

What are the key properties of 6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-1-(2-propoxyethoxy)hexan-3-one?

6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-1-(2-propoxyethoxy)hexan-3-one has a molecular weight of 595.52 g/mol, XLogP of 5.05, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-chloro-3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-2-pyridinyl]oxy]-1-(2-propoxyethoxy)hexan-3-one is sourced from PubChem (CID 157145196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).