tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylimidazole-4-carbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C35H38N8O4 — CID 175023433

About tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylimidazole-4-carbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylimidazole-4-carbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 175023433) has the molecular formula C35H38N8O4 and a molecular weight of 634.74 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylimidazole-4-carbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylimidazole-4-carbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 175023433
• Molecular Formula: C35H38N8O4
• Molecular Weight: 634.74 g/mol
• Exact Mass: 634.30
• IUPAC Name: tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylimidazole-4-carbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NC(=O)c3cn(C)cn3)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C35H38N8O4/c1-22-13-14-24-25(10-6-12-27(24)40-31(44)29-20-42(5)21-38-29)30(22)46-32-26(11-7-16-36-32)28-15-17-37-33(41-28)39-23-9-8-18-43(19-23)34(45)47-35(2,3)4/h6-7,10-17,20-21,23H,8-9,18-19H2,1-5H3,(H,40,44)(H,37,39,41)
• InChIKey: ALWKGJVSIBVAEQ-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 136.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.74
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylimidazole-4-carbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylimidazole-4-carbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 175023433) is tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylimidazole-4-carbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylimidazole-4-carbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylimidazole-4-carbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NC(=O)c3cn(C)cn3)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylimidazole-4-carbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is ALWKGJVSIBVAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O4/c1-22-13-14-24-25(10-6-12-27(24)40-31(44)29-20-42(5)21-38-29)30(22)46-32-26(11-7-16-36-32)28-15-17-37-33(41-28)39-23-9-8-18-43(19-23)34(45)47-35(2,3)4/h6-7,10-17,20-21,23H,8-9,18-19H2,1-5H3,(H,40,44)(H,37,39,41).

What are the key properties of tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylimidazole-4-carbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylimidazole-4-carbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 634.74 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylimidazole-4-carbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175023433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).