4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol

C65H69F5N18O3 — CID 157302060

About 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 157302060) has the molecular formula C65H69F5N18O3 and a molecular weight of 1245.38 g/mol. Its IUPAC name is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

• Compound Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
• PubChem CID: 157302060
• Molecular Formula: C65H69F5N18O3
• Molecular Weight: 1245.38 g/mol
• Exact Mass: 1244.57
• IUPAC Name: 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol
• SMILES: CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CCN(CCC(F)(F)F)C3)c2cn1)C1CC1.CN1CC(n2cc(-c3ccnc(N)n3)c3cc(C#CC(C)(C)O)ncc32)C1.CN1CC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(C)O)ncc32)C1
• InChI: InChI=1S/C25H26F4N6O.C20H21FN6O.C20H22N6O/c1-24(36,15-2-3-15)6-4-16-10-18-19(22-20(26)11-32-23(30)33-22)14-35(21(18)12-31-16)17-5-8-34(13-17)9-7-25(27,28)29;1-20(2,28)5-4-12-6-14-15(18-16(21)7-24-19(22)25-18)11-27(17(14)8-23-12)13-9-26(3)10-13;1-20(2,27)6-4-13-8-15-16(17-5-7-22-19(21)24-17)12-26(18(15)9-23-13)14-10-25(3)11-14/h10-12,14-15,17,36H,2-3,5,7-9,13H2,1H3,(H2,30,32,33);6-8,11,13,28H,9-10H2,1-3H3,(H2,22,24,25);5,7-9,12,14,27H,10-11H2,1-3H3,(H2,21,22,24)
• InChIKey: BCACUBLQYWGDDJ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 279.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1245.38
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?

The IUPAC name of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol (CID 157302060) is 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol.

What is the SMILES notation for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?

The canonical SMILES for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol is CC(O)(C#Cc1cc2c(-c3nc(N)ncc3F)cn(C3CCN(CCC(F)(F)F)C3)c2cn1)C1CC1.CN1CC(n2cc(-c3ccnc(N)n3)c3cc(C#CC(C)(C)O)ncc32)C1.CN1CC(n2cc(-c3nc(N)ncc3F)c3cc(C#CC(C)(C)O)ncc32)C1.

What is the InChIKey of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?

The InChIKey is BCACUBLQYWGDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O.C20H21FN6O.C20H22N6O/c1-24(36,15-2-3-15)6-4-16-10-18-19(22-20(26)11-32-23(30)33-22)14-35(21(18)12-31-16)17-5-8-34(13-17)9-7-25(27,28)29;1-20(2,28)5-4-12-6-14-15(18-16(21)7-24-19(22)25-18)11-27(17(14)8-23-12)13-9-26(3)10-13;1-20(2,27)6-4-13-8-15-16(17-5-7-22-19(21)24-17)12-26(18(15)9-23-13)14-10-25(3)11-14/h10-12,14-15,17,36H,2-3,5,7-9,13H2,1H3,(H2,30,32,33);6-8,11,13,28H,9-10H2,1-3H3,(H2,22,24,25);5,7-9,12,14,27H,10-11H2,1-3H3,(H2,21,22,24).

What are the key properties of 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol?

4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 1245.38 g/mol, XLogP of 7.43, 9 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol;4-[3-(2-amino-5-fluoropyrimidin-4-yl)-1-[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]pyrrolo[2,3-c]pyridin-5-yl]-2-cyclopropylbut-3-yn-2-ol;4-[3-(2-aminopyrimidin-4-yl)-1-(1-methylazetidin-3-yl)pyrrolo[2,3-c]pyridin-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 157302060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).