4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(1-methoxypropan-2-yl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol

C72H79F5N18O4 — CID 160563899

About 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(1-methoxypropan-2-yl)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-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(1-methoxypropan-2-yl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (PubChem CID 160563899) has the molecular formula C72H79F5N18O4 and a molecular weight of 1355.54 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(1-methoxypropan-2-yl)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-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(1-methoxypropan-2-yl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol
• PubChem CID: 160563899
• Molecular Formula: C72H79F5N18O4
• Molecular Weight: 1355.54 g/mol
• Exact Mass: 1354.65
• IUPAC Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(1-methoxypropan-2-yl)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(C3CCN(CCF)CC3)c2cn1)C1CC1.CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CN(C4CC4)C3)c2cn1)CF.COCC(C)N1CC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)C1
• InChI: InChI=1S/C25H28F2N6O.C25H29FN6O2.C22H22F2N6O/c1-25(34,16-2-3-16)7-4-17-12-19-20(23-21(27)13-30-24(28)31-23)15-33(22(19)14-29-17)18-5-9-32(10-6-18)11-8-26;1-15(14-34-3)31-11-18(12-31)32-13-20(23-21(26)9-29-24(27)30-23)19-8-17(28-10-22(19)32)6-7-25(2,33)16-4-5-16;1-22(31,12-23)5-4-13-6-16-17(20-18(24)7-27-21(25)28-20)11-30(19(16)8-26-13)15-9-29(10-15)14-2-3-14/h12-16,18,34H,2-3,5-6,8-11H2,1H3,(H2,28,30,31);8-10,13,15-16,18,33H,4-5,11-12,14H2,1-3H3,(H2,27,29,30);6-8,11,14-15,31H,2-3,9-10,12H2,1H3,(H2,25,27,28)
• InChIKey: QZRDMUYBIOUUDB-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 288.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1355.54
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(1-methoxypropan-2-yl)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-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(1-methoxypropan-2-yl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol (CID 160563899) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(1-methoxypropan-2-yl)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-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(1-methoxypropan-2-yl)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-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(1-methoxypropan-2-yl)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(C3CCN(CCF)CC3)c2cn1)C1CC1.CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CN(C4CC4)C3)c2cn1)CF.COCC(C)N1CC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(O)C4CC4)ncc32)C1.

What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(1-methoxypropan-2-yl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol?

The InChIKey is QZRDMUYBIOUUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O.C25H29FN6O2.C22H22F2N6O/c1-25(34,16-2-3-16)7-4-17-12-19-20(23-21(27)13-30-24(28)31-23)15-33(22(19)14-29-17)18-5-9-32(10-6-18)11-8-26;1-15(14-34-3)31-11-18(12-31)32-13-20(23-21(26)9-29-24(27)30-23)19-8-17(28-10-22(19)32)6-7-25(2,33)16-4-5-16;1-22(31,12-23)5-4-13-6-16-17(20-18(24)7-27-21(25)28-20)11-30(19(16)8-26-13)15-9-29(10-15)14-2-3-14/h12-16,18,34H,2-3,5-6,8-11H2,1H3,(H2,28,30,31);8-10,13,15-16,18,33H,4-5,11-12,14H2,1-3H3,(H2,27,29,30);6-8,11,14-15,31H,2-3,9-10,12H2,1H3,(H2,25,27,28).

What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(1-methoxypropan-2-yl)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-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(1-methoxypropan-2-yl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol has a molecular weight of 1355.54 g/mol, XLogP of 8.26, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-cyclopropylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-1-fluoro-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(2-fluoroethyl)piperidin-4-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(1-methoxypropan-2-yl)azetidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol is sourced from PubChem (CID 160563899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).