2,6-diethoxy-4-[[4-[[piperidin-4-yl(pyrimidin-2-yl)amino]-pyrimidin-2-ylamino]piperidin-1-yl]methyl]aniline

C29H41N9O2 — CID 68967244

About 2,6-diethoxy-4-[[4-[[piperidin-4-yl(pyrimidin-2-yl)amino]-pyrimidin-2-ylamino]piperidin-1-yl]methyl]aniline

2,6-diethoxy-4-[[4-[[piperidin-4-yl(pyrimidin-2-yl)amino]-pyrimidin-2-ylamino]piperidin-1-yl]methyl]aniline (PubChem CID 68967244) has the molecular formula C29H41N9O2 and a molecular weight of 547.71 g/mol. Its IUPAC name is 2,6-diethoxy-4-[[4-[[piperidin-4-yl(pyrimidin-2-yl)amino]-pyrimidin-2-ylamino]piperidin-1-yl]methyl]aniline.

Molecular Properties

• Compound Name: 2,6-diethoxy-4-[[4-[[piperidin-4-yl(pyrimidin-2-yl)amino]-pyrimidin-2-ylamino]piperidin-1-yl]methyl]aniline
• PubChem CID: 68967244
• Molecular Formula: C29H41N9O2
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.34
• IUPAC Name: 2,6-diethoxy-4-[[4-[[piperidin-4-yl(pyrimidin-2-yl)amino]-pyrimidin-2-ylamino]piperidin-1-yl]methyl]aniline
• SMILES: CCOc1cc(CN2CCC(N(c3ncccn3)N(c3ncccn3)C3CCNCC3)CC2)cc(OCC)c1N
• InChI: InChI=1S/C29H41N9O2/c1-3-39-25-19-22(20-26(27(25)30)40-4-2)21-36-17-9-24(10-18-36)38(29-34-13-6-14-35-29)37(23-7-15-31-16-8-23)28-32-11-5-12-33-28/h5-6,11-14,19-20,23-24,31H,3-4,7-10,15-18,21,30H2,1-2H3
• InChIKey: MKESRRLTNKJWNX-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 117.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-diethoxy-4-[[4-[[piperidin-4-yl(pyrimidin-2-yl)amino]-pyrimidin-2-ylamino]piperidin-1-yl]methyl]aniline?

The IUPAC name of 2,6-diethoxy-4-[[4-[[piperidin-4-yl(pyrimidin-2-yl)amino]-pyrimidin-2-ylamino]piperidin-1-yl]methyl]aniline (CID 68967244) is 2,6-diethoxy-4-[[4-[[piperidin-4-yl(pyrimidin-2-yl)amino]-pyrimidin-2-ylamino]piperidin-1-yl]methyl]aniline.

What is the SMILES notation for 2,6-diethoxy-4-[[4-[[piperidin-4-yl(pyrimidin-2-yl)amino]-pyrimidin-2-ylamino]piperidin-1-yl]methyl]aniline?

The canonical SMILES for 2,6-diethoxy-4-[[4-[[piperidin-4-yl(pyrimidin-2-yl)amino]-pyrimidin-2-ylamino]piperidin-1-yl]methyl]aniline is CCOc1cc(CN2CCC(N(c3ncccn3)N(c3ncccn3)C3CCNCC3)CC2)cc(OCC)c1N.

What is the InChIKey of 2,6-diethoxy-4-[[4-[[piperidin-4-yl(pyrimidin-2-yl)amino]-pyrimidin-2-ylamino]piperidin-1-yl]methyl]aniline?

The InChIKey is MKESRRLTNKJWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N9O2/c1-3-39-25-19-22(20-26(27(25)30)40-4-2)21-36-17-9-24(10-18-36)38(29-34-13-6-14-35-29)37(23-7-15-31-16-8-23)28-32-11-5-12-33-28/h5-6,11-14,19-20,23-24,31H,3-4,7-10,15-18,21,30H2,1-2H3.

What are the key properties of 2,6-diethoxy-4-[[4-[[piperidin-4-yl(pyrimidin-2-yl)amino]-pyrimidin-2-ylamino]piperidin-1-yl]methyl]aniline?

2,6-diethoxy-4-[[4-[[piperidin-4-yl(pyrimidin-2-yl)amino]-pyrimidin-2-ylamino]piperidin-1-yl]methyl]aniline has a molecular weight of 547.71 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-diethoxy-4-[[4-[[piperidin-4-yl(pyrimidin-2-yl)amino]-pyrimidin-2-ylamino]piperidin-1-yl]methyl]aniline is sourced from PubChem (CID 68967244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).