[3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone

C29H35FN8O2 — CID 67979116

About [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone

[3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone (PubChem CID 67979116) has the molecular formula C29H35FN8O2 and a molecular weight of 546.65 g/mol. Its IUPAC name is [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone
• PubChem CID: 67979116
• Molecular Formula: C29H35FN8O2
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.29
• IUPAC Name: [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone
• SMILES: NCC(CN1CCC(Oc2cc(F)cc(C(=O)N3CCCCC3)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1
• InChI: InChI=1S/C29H35FN8O2/c30-22-12-20(29(39)37-8-2-1-3-9-37)13-25(14-22)40-24-5-10-36(11-6-24)18-23(15-31)38-17-21(16-35-38)27-26-4-7-32-28(26)34-19-33-27/h4,7,12-14,16-17,19,23-24H,1-3,5-6,8-11,15,18,31H2,(H,32,33,34)
• InChIKey: DRONBEGGAGMXEH-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 118.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone?

The IUPAC name of [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone (CID 67979116) is [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone.

What is the SMILES notation for [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone?

The canonical SMILES for [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone is NCC(CN1CCC(Oc2cc(F)cc(C(=O)N3CCCCC3)c2)CC1)n1cc(-c2ncnc3[nH]ccc23)cn1.

What is the InChIKey of [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone?

The InChIKey is DRONBEGGAGMXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN8O2/c30-22-12-20(29(39)37-8-2-1-3-9-37)13-25(14-22)40-24-5-10-36(11-6-24)18-23(15-31)38-17-21(16-35-38)27-26-4-7-32-28(26)34-19-33-27/h4,7,12-14,16-17,19,23-24H,1-3,5-6,8-11,15,18,31H2,(H,32,33,34).

What are the key properties of [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone?

[3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone has a molecular weight of 546.65 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[1-[3-amino-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]piperidin-4-yl]oxy-5-fluorophenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 67979116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).