methyl 4-[2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]benzoate

C27H26ClFN6O3 — CID 121369294

About methyl 4-[2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]benzoate

methyl 4-[2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]benzoate (PubChem CID 121369294) has the molecular formula C27H26ClFN6O3 and a molecular weight of 537.00 g/mol. Its IUPAC name is methyl 4-[2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]benzoate
• PubChem CID: 121369294
• Molecular Formula: C27H26ClFN6O3
• Molecular Weight: 537.00 g/mol
• Exact Mass: 536.17
• IUPAC Name: methyl 4-[2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]benzoate
• SMILES: COC(=O)c1ccc(CC(=O)N2CCCC(CNc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)cc1
• InChI: InChI=1S/C27H26ClFN6O3/c1-38-27(37)18-6-4-16(5-7-18)9-23(36)35-8-2-3-17(15-35)11-30-26-22(29)14-33-25(34-26)21-13-32-24-20(21)10-19(28)12-31-24/h4-7,10,12-14,17H,2-3,8-9,11,15H2,1H3,(H,31,32)(H,30,33,34)
• InChIKey: NLVCTZNREJMJQE-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 113.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.00
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]benzoate?

The IUPAC name of methyl 4-[2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]benzoate (CID 121369294) is methyl 4-[2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]benzoate.

What is the SMILES notation for methyl 4-[2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]benzoate?

The canonical SMILES for methyl 4-[2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]benzoate is COC(=O)c1ccc(CC(=O)N2CCCC(CNc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)cc1.

What is the InChIKey of methyl 4-[2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]benzoate?

The InChIKey is NLVCTZNREJMJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN6O3/c1-38-27(37)18-6-4-16(5-7-18)9-23(36)35-8-2-3-17(15-35)11-30-26-22(29)14-33-25(34-26)21-13-32-24-20(21)10-19(28)12-31-24/h4-7,10,12-14,17H,2-3,8-9,11,15H2,1H3,(H,31,32)(H,30,33,34).

What are the key properties of methyl 4-[2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]benzoate?

methyl 4-[2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]benzoate has a molecular weight of 537.00 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-oxoethyl]benzoate is sourced from PubChem (CID 121369294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).