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

C37H44N6O4 — CID 140912754

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

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[(2-propan-2-ylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 140912754) has the molecular formula C37H44N6O4 and a molecular weight of 636.80 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[(2-propan-2-ylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[(2-propan-2-ylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 140912754
• Molecular Formula: C37H44N6O4
• Molecular Weight: 636.80 g/mol
• Exact Mass: 636.34
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[(2-propan-2-ylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NC(=O)C3CC3C(C)C)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C37H44N6O4/c1-22(2)28-20-29(28)33(44)41-30-13-7-11-26-25(30)15-14-23(3)32(26)46-34-27(12-8-17-38-34)31-16-18-39-35(42-31)40-24-10-9-19-43(21-24)36(45)47-37(4,5)6/h7-8,11-18,22,24,28-29H,9-10,19-21H2,1-6H3,(H,41,44)(H,39,40,42)/t24-,28?,29?/m0/s1
• InChIKey: GHYLHAATIMZSMK-NXGPHGMSSA-N
• XLogP: 7.83
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.80
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[(2-propan-2-ylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 140912754) is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[(2-propan-2-ylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[(2-propan-2-ylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NC(=O)C3CC3C(C)C)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.

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

The InChIKey is GHYLHAATIMZSMK-NXGPHGMSSA-N. The full InChI is InChI=1S/C37H44N6O4/c1-22(2)28-20-29(28)33(44)41-30-13-7-11-26-25(30)15-14-23(3)32(26)46-34-27(12-8-17-38-34)31-16-18-39-35(42-31)40-24-10-9-19-43(21-24)36(45)47-37(4,5)6/h7-8,11-18,22,24,28-29H,9-10,19-21H2,1-6H3,(H,41,44)(H,39,40,42)/t24-,28?,29?/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[(2-propan-2-ylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 636.80 g/mol, XLogP of 7.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[2-methyl-5-[(2-propan-2-ylcyclopropanecarbonyl)amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140912754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).