tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(5-oxaspiro[2.4]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C37H42N6O5 — CID 140912758

About tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(5-oxaspiro[2.4]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(5-oxaspiro[2.4]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 140912758) has the molecular formula C37H42N6O5 and a molecular weight of 650.78 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(5-oxaspiro[2.4]heptane-2-carbonylamino)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-(5-oxaspiro[2.4]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 140912758
• Molecular Formula: C37H42N6O5
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.32
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(5-oxaspiro[2.4]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NC(=O)C3CC34CCOC4)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C37H42N6O5/c1-23-12-13-25-26(9-5-11-29(25)41-32(44)28-20-37(28)15-19-46-22-37)31(23)47-33-27(10-6-16-38-33)30-14-17-39-34(42-30)40-24-8-7-18-43(21-24)35(45)48-36(2,3)4/h5-6,9-14,16-17,24,28H,7-8,15,18-22H2,1-4H3,(H,41,44)(H,39,40,42)/t24-,28?,37?/m0/s1
• InChIKey: DCGQIFMCJZRNGJ-UGUNWOKGSA-N
• XLogP: 6.97
• TPSA: 127.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(5-oxaspiro[2.4]heptane-2-carbonylamino)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-(5-oxaspiro[2.4]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 140912758) is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(5-oxaspiro[2.4]heptane-2-carbonylamino)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-(5-oxaspiro[2.4]heptane-2-carbonylamino)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-(5-oxaspiro[2.4]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NC(=O)C3CC34CCOC4)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-(5-oxaspiro[2.4]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is DCGQIFMCJZRNGJ-UGUNWOKGSA-N. The full InChI is InChI=1S/C37H42N6O5/c1-23-12-13-25-26(9-5-11-29(25)41-32(44)28-20-37(28)15-19-46-22-37)31(23)47-33-27(10-6-16-38-33)30-14-17-39-34(42-30)40-24-8-7-18-43(21-24)35(45)48-36(2,3)4/h5-6,9-14,16-17,24,28H,7-8,15,18-22H2,1-4H3,(H,41,44)(H,39,40,42)/t24-,28?,37?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(5-oxaspiro[2.4]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(5-oxaspiro[2.4]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 650.78 g/mol, XLogP of 6.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(5-oxaspiro[2.4]heptane-2-carbonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140912758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).