5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide

C38H39FN8O4 — CID 164579517

About 5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide

5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide (PubChem CID 164579517) has the molecular formula C38H39FN8O4 and a molecular weight of 690.78 g/mol. Its IUPAC name is 5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide
• PubChem CID: 164579517
• Molecular Formula: C38H39FN8O4
• Molecular Weight: 690.78 g/mol
• Exact Mass: 690.31
• IUPAC Name: 5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide
• SMILES: CC(C)C(=O)N1CCC(n2cc(-c3ccc(NC(=O)c4cn(C5CCC5)c(C(N)=O)c(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C38H39FN8O4/c1-21(2)38(51)45-16-14-27(15-17-45)47-18-28(31-34(40)42-20-43-36(31)47)22-8-12-25(13-9-22)44-37(50)29-19-46(26-4-3-5-26)32(35(41)49)30(33(29)48)23-6-10-24(39)11-7-23/h6-13,18-21,26-27H,3-5,14-17H2,1-2H3,(H2,41,49)(H,44,50)(H2,40,42,43)
• InChIKey: ZREMKGLEDLDMOX-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 171.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.78
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide?

The IUPAC name of 5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide (CID 164579517) is 5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide.

What is the SMILES notation for 5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide?

The canonical SMILES for 5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide is CC(C)C(=O)N1CCC(n2cc(-c3ccc(NC(=O)c4cn(C5CCC5)c(C(N)=O)c(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnc32)CC1.

What is the InChIKey of 5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide?

The InChIKey is ZREMKGLEDLDMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39FN8O4/c1-21(2)38(51)45-16-14-27(15-17-45)47-18-28(31-34(40)42-20-43-36(31)47)22-8-12-25(13-9-22)44-37(50)29-19-46(26-4-3-5-26)32(35(41)49)30(33(29)48)23-6-10-24(39)11-7-23/h6-13,18-21,26-27H,3-5,14-17H2,1-2H3,(H2,41,49)(H,44,50)(H2,40,42,43).

What are the key properties of 5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide?

5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide has a molecular weight of 690.78 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[4-[4-amino-7-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-1-cyclobutyl-3-(4-fluorophenyl)-4-oxopyridine-2,5-dicarboxamide is sourced from PubChem (CID 164579517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).