2-[4-[3-[2-amino-6-[1-(3-fluorophenyl)-1-hydroxyethyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone

C29H29FN8O2 — CID 53253034

About 2-[4-[3-[2-amino-6-[1-(3-fluorophenyl)-1-hydroxyethyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone

2-[4-[3-[2-amino-6-[1-(3-fluorophenyl)-1-hydroxyethyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 53253034) has the molecular formula C29H29FN8O2 and a molecular weight of 540.60 g/mol. Its IUPAC name is 2-[4-[3-[2-amino-6-[1-(3-fluorophenyl)-1-hydroxyethyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[2-amino-6-[1-(3-fluorophenyl)-1-hydroxyethyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
• PubChem CID: 53253034
• Molecular Formula: C29H29FN8O2
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.24
• IUPAC Name: 2-[4-[3-[2-amino-6-[1-(3-fluorophenyl)-1-hydroxyethyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone
• SMILES: CC(O)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCCC5)c4)cc23)nc(N)n1
• InChI: InChI=1S/C29H29FN8O2/c1-29(40,20-6-5-7-21(30)11-20)25-12-24(35-28(31)36-25)23-15-33-27-22(23)10-18(13-32-27)19-14-34-38(16-19)17-26(39)37-8-3-2-4-9-37/h5-7,10-16,40H,2-4,8-9,17H2,1H3,(H,32,33)(H2,31,35,36)
• InChIKey: RGDBBUOORTXZLM-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 138.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-amino-6-[1-(3-fluorophenyl)-1-hydroxyethyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

The IUPAC name of 2-[4-[3-[2-amino-6-[1-(3-fluorophenyl)-1-hydroxyethyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone (CID 53253034) is 2-[4-[3-[2-amino-6-[1-(3-fluorophenyl)-1-hydroxyethyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[4-[3-[2-amino-6-[1-(3-fluorophenyl)-1-hydroxyethyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[4-[3-[2-amino-6-[1-(3-fluorophenyl)-1-hydroxyethyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone is CC(O)(c1cccc(F)c1)c1cc(-c2c[nH]c3ncc(-c4cnn(CC(=O)N5CCCCC5)c4)cc23)nc(N)n1.

What is the InChIKey of 2-[4-[3-[2-amino-6-[1-(3-fluorophenyl)-1-hydroxyethyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

The InChIKey is RGDBBUOORTXZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O2/c1-29(40,20-6-5-7-21(30)11-20)25-12-24(35-28(31)36-25)23-15-33-27-22(23)10-18(13-32-27)19-14-34-38(16-19)17-26(39)37-8-3-2-4-9-37/h5-7,10-16,40H,2-4,8-9,17H2,1H3,(H,32,33)(H2,31,35,36).

What are the key properties of 2-[4-[3-[2-amino-6-[1-(3-fluorophenyl)-1-hydroxyethyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone?

2-[4-[3-[2-amino-6-[1-(3-fluorophenyl)-1-hydroxyethyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 540.60 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[2-amino-6-[1-(3-fluorophenyl)-1-hydroxyethyl]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 53253034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).