2-[3-[[4-(2,3-dihydrofuran-5-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-1-pyrrolidin-1-ylethanone

C27H38N8O2 — CID 155632045

About 2-[3-[[4-(2,3-dihydrofuran-5-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-1-pyrrolidin-1-ylethanone

2-[3-[[4-(2,3-dihydrofuran-5-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 155632045) has the molecular formula C27H38N8O2 and a molecular weight of 506.66 g/mol. Its IUPAC name is 2-[3-[[4-(2,3-dihydrofuran-5-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[3-[[4-(2,3-dihydrofuran-5-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-1-pyrrolidin-1-ylethanone
• PubChem CID: 155632045
• Molecular Formula: C27H38N8O2
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.31
• IUPAC Name: 2-[3-[[4-(2,3-dihydrofuran-5-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-1-pyrrolidin-1-ylethanone
• SMILES: Cc1cc(Nc2cc(C3=CCCO3)nc(CNC3CC4CCCC(C3)N4CC(=O)N3CCCC3)n2)n[nH]1
• InChI: InChI=1S/C27H38N8O2/c1-18-12-25(33-32-18)30-24-15-22(23-8-5-11-37-23)29-26(31-24)16-28-19-13-20-6-4-7-21(14-19)35(20)17-27(36)34-9-2-3-10-34/h8,12,15,19-21,28H,2-7,9-11,13-14,16-17H2,1H3,(H2,29,30,31,32,33)
• InChIKey: UVUOUNWPQVZGEE-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 111.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2,3-dihydrofuran-5-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[3-[[4-(2,3-dihydrofuran-5-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-1-pyrrolidin-1-ylethanone (CID 155632045) is 2-[3-[[4-(2,3-dihydrofuran-5-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[3-[[4-(2,3-dihydrofuran-5-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[3-[[4-(2,3-dihydrofuran-5-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-1-pyrrolidin-1-ylethanone is Cc1cc(Nc2cc(C3=CCCO3)nc(CNC3CC4CCCC(C3)N4CC(=O)N3CCCC3)n2)n[nH]1.

What is the InChIKey of 2-[3-[[4-(2,3-dihydrofuran-5-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-1-pyrrolidin-1-ylethanone?

The InChIKey is UVUOUNWPQVZGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N8O2/c1-18-12-25(33-32-18)30-24-15-22(23-8-5-11-37-23)29-26(31-24)16-28-19-13-20-6-4-7-21(14-19)35(20)17-27(36)34-9-2-3-10-34/h8,12,15,19-21,28H,2-7,9-11,13-14,16-17H2,1H3,(H2,29,30,31,32,33).

What are the key properties of 2-[3-[[4-(2,3-dihydrofuran-5-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-1-pyrrolidin-1-ylethanone?

2-[3-[[4-(2,3-dihydrofuran-5-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 506.66 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-(2,3-dihydrofuran-5-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]-9-azabicyclo[3.3.1]nonan-9-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 155632045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).