4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol

C24H24FN5O2 — CID 86301794

About 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 86301794) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
• PubChem CID: 86301794
• Molecular Formula: C24H24FN5O2
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.19
• IUPAC Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
• SMILES: CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3COC3)c2c(C2CC2)n1)C1CC1
• InChI: InChI=1S/C24H24FN5O2/c1-24(31,14-4-5-14)7-6-15-8-17-18(21-19(25)9-27-23(26)29-21)10-30(16-11-32-12-16)22(17)20(28-15)13-2-3-13/h8-10,13-14,16,31H,2-5,11-12H2,1H3,(H2,26,27,29)
• InChIKey: LREBQHMVRZAMHG-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 99.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?

The IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (CID 86301794) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol.

What is the SMILES notation for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?

The canonical SMILES for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3COC3)c2c(C2CC2)n1)C1CC1.

What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?

The InChIKey is LREBQHMVRZAMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-24(31,14-4-5-14)7-6-15-8-17-18(21-19(25)9-27-23(26)29-21)10-30(16-11-32-12-16)22(17)20(28-15)13-2-3-13/h8-10,13-14,16,31H,2-5,11-12H2,1H3,(H2,26,27,29).

What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 433.49 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-7-cyclopropyl-1-(oxetan-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 86301794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).