3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C22H24FN7O3 — CID 67256655

About 3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 67256655) has the molecular formula C22H24FN7O3 and a molecular weight of 453.48 g/mol. Its IUPAC name is 3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 67256655
• Molecular Formula: C22H24FN7O3
• Molecular Weight: 453.48 g/mol
• Exact Mass: 453.19
• IUPAC Name: 3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: COCCOc1cc(N[C@@H]2CCCN(C(=O)CC#N)C2)nc(-c2cnc3ccc(F)cn23)n1
• InChI: InChI=1S/C22H24FN7O3/c1-32-9-10-33-20-11-18(26-16-3-2-8-29(14-16)21(31)6-7-24)27-22(28-20)17-12-25-19-5-4-15(23)13-30(17)19/h4-5,11-13,16H,2-3,6,8-10,14H2,1H3,(H,26,27,28)/t16-/m1/s1
• InChIKey: MPIOUYAKTCKXCE-MRXNPFEDSA-N
• XLogP: 2.27
• TPSA: 117.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.48
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 67256655) is 3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is COCCOc1cc(N[C@@H]2CCCN(C(=O)CC#N)C2)nc(-c2cnc3ccc(F)cn23)n1.

What is the InChIKey of 3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is MPIOUYAKTCKXCE-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24FN7O3/c1-32-9-10-33-20-11-18(26-16-3-2-8-29(14-16)21(31)6-7-24)27-22(28-20)17-12-25-19-5-4-15(23)13-30(17)19/h4-5,11-13,16H,2-3,6,8-10,14H2,1H3,(H,26,27,28)/t16-/m1/s1.

What are the key properties of 3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 453.48 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(2-methoxyethoxy)pyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 67256655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).