tert-butyl (3S)-3-[[4-[2-[5-(butylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C34H42N6O3 — CID 140912736

About tert-butyl (3S)-3-[[4-[2-[5-(butylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[2-[5-(butylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 140912736) has the molecular formula C34H42N6O3 and a molecular weight of 582.75 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[5-(butylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-[5-(butylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 140912736
• Molecular Formula: C34H42N6O3
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.33
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[5-(butylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: CCCCNc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12
• InChI: InChI=1S/C34H42N6O3/c1-6-7-18-35-28-14-8-12-26-25(28)16-15-23(2)30(26)42-31-27(13-9-19-36-31)29-17-20-37-32(39-29)38-24-11-10-21-40(22-24)33(41)43-34(3,4)5/h8-9,12-17,19-20,24,35H,6-7,10-11,18,21-22H2,1-5H3,(H,37,38,39)/t24-/m0/s1
• InChIKey: ITNOMAAADDZFOG-DEOSSOPVSA-N
• XLogP: 7.82
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[[4-[2-[5-(butylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 140912736) is tert-butyl (3S)-3-[[4-[2-[5-(butylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-[5-(butylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is CCCCNc1cccc2c(Oc3ncccc3-c3ccnc(N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)n3)c(C)ccc12.

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

The InChIKey is ITNOMAAADDZFOG-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H42N6O3/c1-6-7-18-35-28-14-8-12-26-25(28)16-15-23(2)30(26)42-31-27(13-9-19-36-31)29-17-20-37-32(39-29)38-24-11-10-21-40(22-24)33(41)43-34(3,4)5/h8-9,12-17,19-20,24,35H,6-7,10-11,18,21-22H2,1-5H3,(H,37,38,39)/t24-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[5-(butylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 582.75 g/mol, XLogP of 7.82, 9 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-[5-(butylamino)-2-methylnaphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140912736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).