tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate

C28H34N6O4 — CID 69159690

About tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate

tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate (PubChem CID 69159690) has the molecular formula C28H34N6O4 and a molecular weight of 518.62 g/mol. Its IUPAC name is tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate.

Molecular Properties

• Compound Name: tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
• PubChem CID: 69159690
• Molecular Formula: C28H34N6O4
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.26
• IUPAC Name: tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate
• SMILES: CN(CC1CCN(OC(=O)OC(C)(C)C)CC1)c1cc(Nc2ccccc2C(=O)c2ccccn2)ncn1
• InChI: InChI=1S/C28H34N6O4/c1-28(2,3)37-27(36)38-34-15-12-20(13-16-34)18-33(4)25-17-24(30-19-31-25)32-22-10-6-5-9-21(22)26(35)23-11-7-8-14-29-23/h5-11,14,17,19-20H,12-13,15-16,18H2,1-4H3,(H,30,31,32)
• InChIKey: AMBHDMXYKNLWJM-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate?

The IUPAC name of tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate (CID 69159690) is tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate.

What is the SMILES notation for tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate?

The canonical SMILES for tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate is CN(CC1CCN(OC(=O)OC(C)(C)C)CC1)c1cc(Nc2ccccc2C(=O)c2ccccn2)ncn1.

What is the InChIKey of tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate?

The InChIKey is AMBHDMXYKNLWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O4/c1-28(2,3)37-27(36)38-34-15-12-20(13-16-34)18-33(4)25-17-24(30-19-31-25)32-22-10-6-5-9-21(22)26(35)23-11-7-8-14-29-23/h5-11,14,17,19-20H,12-13,15-16,18H2,1-4H3,(H,30,31,32).

What are the key properties of tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate?

tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate has a molecular weight of 518.62 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [4-[[methyl-[6-[2-(pyridine-2-carbonyl)anilino]pyrimidin-4-yl]amino]methyl]piperidin-1-yl] carbonate is sourced from PubChem (CID 69159690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).