3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-one

C29H32F3N7O4 — CID 121436490

About 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-one

3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 121436490) has the molecular formula C29H32F3N7O4 and a molecular weight of 599.61 g/mol. Its IUPAC name is 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 121436490
• Molecular Formula: C29H32F3N7O4
• Molecular Weight: 599.61 g/mol
• Exact Mass: 599.25
• IUPAC Name: 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-one
• SMILES: O=C(CC(C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(ccn3-c3cccc(N4CCOCC4)c3)c2=O)CC1
• InChI: InChI=1S/C29H32F3N7O4/c30-24-5-9-39(34-24)23(26(31)32)17-25(40)36-10-6-29(42,7-11-36)18-37-19-33-27-22(28(37)41)4-8-38(27)21-3-1-2-20(16-21)35-12-14-43-15-13-35/h1-5,8-9,16,19,23,26,42H,6-7,10-15,17-18H2
• InChIKey: WKMJDTRNIRAYKH-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 110.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.61
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-one (CID 121436490) is 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-one is O=C(CC(C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(ccn3-c3cccc(N4CCOCC4)c3)c2=O)CC1.

What is the InChIKey of 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is WKMJDTRNIRAYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O4/c30-24-5-9-39(34-24)23(26(31)32)17-25(40)36-10-6-29(42,7-11-36)18-37-19-33-27-22(28(37)41)4-8-38(27)21-3-1-2-20(16-21)35-12-14-43-15-13-35/h1-5,8-9,16,19,23,26,42H,6-7,10-15,17-18H2.

What are the key properties of 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-one?

3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 599.61 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[4,4-difluoro-3-(3-fluoropyrazol-1-yl)butanoyl]-4-hydroxypiperidin-4-yl]methyl]-7-(3-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 121436490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).