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

C34H34FN9O4 — CID 164579528

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

5-N-[4-[4-amino-1-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxamide (PubChem CID 164579528) has the molecular formula C34H34FN9O4 and a molecular weight of 651.70 g/mol. Its IUPAC name is 5-N-[4-[4-amino-1-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 5-N-[4-[4-amino-1-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxamide
• PubChem CID: 164579528
• Molecular Formula: C34H34FN9O4
• Molecular Weight: 651.70 g/mol
• Exact Mass: 651.27
• IUPAC Name: 5-N-[4-[4-amino-1-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxamide
• SMILES: CC(C)C(=O)N1CCC(n2nc(-c3ccc(NC(=O)c4cn(C)c(C(N)=O)c(-c5ccc(F)cc5)c4=O)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C34H34FN9O4/c1-18(2)34(48)43-14-12-23(13-15-43)44-32-26(30(36)38-17-39-32)27(41-44)20-6-10-22(11-7-20)40-33(47)24-16-42(3)28(31(37)46)25(29(24)45)19-4-8-21(35)9-5-19/h4-11,16-18,23H,12-15H2,1-3H3,(H2,37,46)(H,40,47)(H2,36,38,39)
• InChIKey: UYWJOGHWQHIWEL-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 184.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.70
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-N-[4-[4-amino-1-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxamide (CID 164579528) is 5-N-[4-[4-amino-1-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxamide.

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

The canonical SMILES for 5-N-[4-[4-amino-1-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxamide is CC(C)C(=O)N1CCC(n2nc(-c3ccc(NC(=O)c4cn(C)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-1-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxamide?

The InChIKey is UYWJOGHWQHIWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN9O4/c1-18(2)34(48)43-14-12-23(13-15-43)44-32-26(30(36)38-17-39-32)27(41-44)20-6-10-22(11-7-20)40-33(47)24-16-42(3)28(31(37)46)25(29(24)45)19-4-8-21(35)9-5-19/h4-11,16-18,23H,12-15H2,1-3H3,(H2,37,46)(H,40,47)(H2,36,38,39).

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

5-N-[4-[4-amino-1-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxamide has a molecular weight of 651.70 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-[4-[4-amino-1-[1-(2-methylpropanoyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-(4-fluorophenyl)-1-methyl-4-oxopyridine-2,5-dicarboxamide is sourced from PubChem (CID 164579528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).