4-[3-(5-amino-2-cyclopropylpyrazolo[4,3-d]pyrimidin-7-yl)-6-fluoro-1-(3-methoxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol

C27H29FN6O2 — CID 155926725

About 4-[3-(5-amino-2-cyclopropylpyrazolo[4,3-d]pyrimidin-7-yl)-6-fluoro-1-(3-methoxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol

4-[3-(5-amino-2-cyclopropylpyrazolo[4,3-d]pyrimidin-7-yl)-6-fluoro-1-(3-methoxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 155926725) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 4-[3-(5-amino-2-cyclopropylpyrazolo[4,3-d]pyrimidin-7-yl)-6-fluoro-1-(3-methoxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[3-(5-amino-2-cyclopropylpyrazolo[4,3-d]pyrimidin-7-yl)-6-fluoro-1-(3-methoxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol
• PubChem CID: 155926725
• Molecular Formula: C27H29FN6O2
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.23
• IUPAC Name: 4-[3-(5-amino-2-cyclopropylpyrazolo[4,3-d]pyrimidin-7-yl)-6-fluoro-1-(3-methoxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol
• SMILES: COCCCn1cc(-c2nc(N)nc3cn(C4CC4)nc23)c2cc(C#CC(C)(O)C3CC3)c(F)cc21
• InChI: InChI=1S/C27H29FN6O2/c1-27(35,17-4-5-17)9-8-16-12-19-20(14-33(10-3-11-36-2)23(19)13-21(16)28)24-25-22(30-26(29)31-24)15-34(32-25)18-6-7-18/h12-15,17-18,35H,3-7,10-11H2,1-2H3,(H2,29,30)
• InChIKey: XYYHIBBRZTXANH-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 104.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-amino-2-cyclopropylpyrazolo[4,3-d]pyrimidin-7-yl)-6-fluoro-1-(3-methoxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol?

The IUPAC name of 4-[3-(5-amino-2-cyclopropylpyrazolo[4,3-d]pyrimidin-7-yl)-6-fluoro-1-(3-methoxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol (CID 155926725) is 4-[3-(5-amino-2-cyclopropylpyrazolo[4,3-d]pyrimidin-7-yl)-6-fluoro-1-(3-methoxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol.

What is the SMILES notation for 4-[3-(5-amino-2-cyclopropylpyrazolo[4,3-d]pyrimidin-7-yl)-6-fluoro-1-(3-methoxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol?

The canonical SMILES for 4-[3-(5-amino-2-cyclopropylpyrazolo[4,3-d]pyrimidin-7-yl)-6-fluoro-1-(3-methoxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol is COCCCn1cc(-c2nc(N)nc3cn(C4CC4)nc23)c2cc(C#CC(C)(O)C3CC3)c(F)cc21.

What is the InChIKey of 4-[3-(5-amino-2-cyclopropylpyrazolo[4,3-d]pyrimidin-7-yl)-6-fluoro-1-(3-methoxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol?

The InChIKey is XYYHIBBRZTXANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-27(35,17-4-5-17)9-8-16-12-19-20(14-33(10-3-11-36-2)23(19)13-21(16)28)24-25-22(30-26(29)31-24)15-34(32-25)18-6-7-18/h12-15,17-18,35H,3-7,10-11H2,1-2H3,(H2,29,30).

What are the key properties of 4-[3-(5-amino-2-cyclopropylpyrazolo[4,3-d]pyrimidin-7-yl)-6-fluoro-1-(3-methoxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol?

4-[3-(5-amino-2-cyclopropylpyrazolo[4,3-d]pyrimidin-7-yl)-6-fluoro-1-(3-methoxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 488.57 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(5-amino-2-cyclopropylpyrazolo[4,3-d]pyrimidin-7-yl)-6-fluoro-1-(3-methoxypropyl)indol-5-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 155926725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).