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

C35H40N6O4 — CID 175339117

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

tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 175339117) has the molecular formula C35H40N6O4 and a molecular weight of 608.74 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylcyclopropanecarbonyl)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-methylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 175339117
• Molecular Formula: C35H40N6O4
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.31
• IUPAC Name: tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NC(=O)C3(C)CC3)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C35H40N6O4/c1-22-13-14-24-25(10-6-12-27(24)39-31(42)35(5)16-17-35)29(22)44-30-26(11-7-18-36-30)28-15-19-37-32(40-28)38-23-9-8-20-41(21-23)33(43)45-34(2,3)4/h6-7,10-15,18-19,23H,8-9,16-17,20-21H2,1-5H3,(H,39,42)(H,37,38,40)
• InChIKey: CJCBGNKDRHMSNE-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylcyclopropanecarbonyl)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-methylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 175339117) is tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylcyclopropanecarbonyl)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-methylcyclopropanecarbonyl)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-methylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NC(=O)C3(C)CC3)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-methylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is CJCBGNKDRHMSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O4/c1-22-13-14-24-25(10-6-12-27(24)39-31(42)35(5)16-17-35)29(22)44-30-26(11-7-18-36-30)28-15-19-37-32(40-28)38-23-9-8-20-41(21-23)33(43)45-34(2,3)4/h6-7,10-15,18-19,23H,8-9,16-17,20-21H2,1-5H3,(H,39,42)(H,37,38,40).

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

tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 608.74 g/mol, XLogP of 7.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-[2-methyl-5-[(1-methylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 175339117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).