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

C24H23ClFN7O — CID 67285351

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

1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone (PubChem CID 67285351) has the molecular formula C24H23ClFN7O and a molecular weight of 479.95 g/mol. Its IUPAC name is 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone.

Molecular Properties

• Compound Name: 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone
• PubChem CID: 67285351
• Molecular Formula: C24H23ClFN7O
• Molecular Weight: 479.95 g/mol
• Exact Mass: 479.16
• IUPAC Name: 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone
• SMILES: O=C(Cc1cccnc1)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1
• InChI: InChI=1S/C24H23ClFN7O/c25-17-8-18-19(12-30-22(18)29-11-17)23-31-13-20(26)24(32-23)28-10-16-4-2-6-33(14-16)21(34)7-15-3-1-5-27-9-15/h1,3,5,8-9,11-13,16H,2,4,6-7,10,14H2,(H,29,30)(H,28,31,32)
• InChIKey: NIMMHZMRUPXGRE-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.95
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone (CID 67285351) is 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone.

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

The canonical SMILES for 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone is O=C(Cc1cccnc1)N1CCCC(CNc2nc(-c3c[nH]c4ncc(Cl)cc34)ncc2F)C1.

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

The InChIKey is NIMMHZMRUPXGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN7O/c25-17-8-18-19(12-30-22(18)29-11-17)23-31-13-20(26)24(32-23)28-10-16-4-2-6-33(14-16)21(34)7-15-3-1-5-27-9-15/h1,3,5,8-9,11-13,16H,2,4,6-7,10,14H2,(H,29,30)(H,28,31,32).

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

1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone has a molecular weight of 479.95 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 67285351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).