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

C26H27ClFN7O2 — CID 137410291

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

1-[3-[[[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-hydroxymethyl]amino]phenyl]ethanone (PubChem CID 137410291) has the molecular formula C26H27ClFN7O2 and a molecular weight of 524.00 g/mol. Its IUPAC name is 1-[3-[[[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-hydroxymethyl]amino]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-hydroxymethyl]amino]phenyl]ethanone
• PubChem CID: 137410291
• Molecular Formula: C26H27ClFN7O2
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.19
• IUPAC Name: 1-[3-[[[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-hydroxymethyl]amino]phenyl]ethanone
• SMILES: CC(=O)c1cccc(NC(O)N2CCCC(CNc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)c1
• InChI: InChI=1S/C26H27ClFN7O2/c1-15(36)17-5-2-6-19(8-17)33-26(37)35-7-3-4-16(14-35)10-29-25-22(28)13-32-24(34-25)21-12-31-23-20(21)9-18(27)11-30-23/h2,5-6,8-9,11-13,16,26,33,37H,3-4,7,10,14H2,1H3,(H,30,31)(H,29,32,34)
• InChIKey: FJJBKWNITPANEB-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 119.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.00
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[3-[[[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-hydroxymethyl]amino]phenyl]ethanone (CID 137410291) is 1-[3-[[[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-hydroxymethyl]amino]phenyl]ethanone.

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

The canonical SMILES for 1-[3-[[[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-hydroxymethyl]amino]phenyl]ethanone is CC(=O)c1cccc(NC(O)N2CCCC(CNc3nc(-c4c[nH]c5ncc(Cl)cc45)ncc3F)C2)c1.

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

The InChIKey is FJJBKWNITPANEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7O2/c1-15(36)17-5-2-6-19(8-17)33-26(37)35-7-3-4-16(14-35)10-29-25-22(28)13-32-24(34-25)21-12-31-23-20(21)9-18(27)11-30-23/h2,5-6,8-9,11-13,16,26,33,37H,3-4,7,10,14H2,1H3,(H,30,31)(H,29,32,34).

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

1-[3-[[[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-hydroxymethyl]amino]phenyl]ethanone has a molecular weight of 524.00 g/mol, XLogP of 4.53, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]-hydroxymethyl]amino]phenyl]ethanone is sourced from PubChem (CID 137410291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).