2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid

C40H45Cl2F2N13O3 — CID 159884204

About 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid

2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid (PubChem CID 159884204) has the molecular formula C40H45Cl2F2N13O3 and a molecular weight of 864.79 g/mol. Its IUPAC name is 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid
• PubChem CID: 159884204
• Molecular Formula: C40H45Cl2F2N13O3
• Molecular Weight: 864.79 g/mol
• Exact Mass: 863.31
• IUPAC Name: 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid
• SMILES: CC(C)(C(=O)O)N1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CC(C)(C(N)=O)N1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C20H23ClFN7O.C20H22ClFN6O2/c1-20(2,19(23)30)29-5-3-4-12(10-29)27-18-15(22)9-26-17(28-18)14-8-25-16-13(14)6-11(21)7-24-16;1-20(2,19(29)30)28-5-3-4-12(10-28)26-18-15(22)9-25-17(27-18)14-8-24-16-13(14)6-11(21)7-23-16/h6-9,12H,3-5,10H2,1-2H3,(H2,23,30)(H,24,25)(H,26,27,28);6-9,12H,3-5,10H2,1-2H3,(H,23,24)(H,29,30)(H,25,26,27)
• InChIKey: NTXOHAAWBITUIQ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 219.85 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	864.79
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid (CID 159884204) is 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)N1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.CC(C)(C(N)=O)N1CCCC(Nc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

What is the InChIKey of 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid?

The InChIKey is NTXOHAAWBITUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN7O.C20H22ClFN6O2/c1-20(2,19(23)30)29-5-3-4-12(10-29)27-18-15(22)9-26-17(28-18)14-8-25-16-13(14)6-11(21)7-24-16;1-20(2,19(29)30)28-5-3-4-12(10-28)26-18-15(22)9-25-17(27-18)14-8-24-16-13(14)6-11(21)7-23-16/h6-9,12H,3-5,10H2,1-2H3,(H2,23,30)(H,24,25)(H,26,27,28);6-9,12H,3-5,10H2,1-2H3,(H,23,24)(H,29,30)(H,25,26,27).

What are the key properties of 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid?

2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid has a molecular weight of 864.79 g/mol, XLogP of 6.50, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanamide;2-[3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]piperidin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 159884204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).