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

C25H27FN6O — CID 86302255

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

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 86302255) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopropylmethyl)azetidin-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)-1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
• PubChem CID: 86302255
• Molecular Formula: C25H27FN6O
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.22
• IUPAC Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
• SMILES: CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CN(CC4CC4)C3)c2cn1)C1CC1
• InChI: InChI=1S/C25H27FN6O/c1-25(33,16-4-5-16)7-6-17-8-19-20(23-21(26)9-29-24(27)30-23)14-32(22(19)10-28-17)18-12-31(13-18)11-15-2-3-15/h8-10,14-16,18,33H,2-5,11-13H2,1H3,(H2,27,29,30)
• InChIKey: IQUNVKCYYAALCY-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 93.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	2.99
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)-1-[1-(cyclopropylmethyl)azetidin-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)-1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (CID 86302255) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopropylmethyl)azetidin-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)-1-[1-(cyclopropylmethyl)azetidin-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)-1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CN(CC4CC4)C3)c2cn1)C1CC1.

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

The InChIKey is IQUNVKCYYAALCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-25(33,16-4-5-16)7-6-17-8-19-20(23-21(26)9-29-24(27)30-23)14-32(22(19)10-28-17)18-12-31(13-18)11-15-2-3-15/h8-10,14-16,18,33H,2-5,11-13H2,1H3,(H2,27,29,30).

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

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 446.53 g/mol, XLogP of 2.99, 5 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)-1-[1-(cyclopropylmethyl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 86302255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).