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

C30H33BrN6O3 — CID 140912679

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

tert-butyl (3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 140912679) has the molecular formula C30H33BrN6O3 and a molecular weight of 605.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 140912679
• Molecular Formula: C30H33BrN6O3
• Molecular Weight: 605.54 g/mol
• Exact Mass: 604.18
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(N)cccc2c1Oc1ncc(Br)cc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C30H33BrN6O3/c1-18-10-11-21-22(8-5-9-24(21)32)26(18)39-27-23(15-19(31)16-34-27)25-12-13-33-28(36-25)35-20-7-6-14-37(17-20)29(38)40-30(2,3)4/h5,8-13,15-16,20H,6-7,14,17,32H2,1-4H3,(H,33,35,36)/t20-/m0/s1
• InChIKey: DTSGCKPPNGIAFZ-FQEVSTJZSA-N
• XLogP: 6.95
• TPSA: 115.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.54
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 140912679) is tert-butyl (3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(N)cccc2c1Oc1ncc(Br)cc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.

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

The InChIKey is DTSGCKPPNGIAFZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H33BrN6O3/c1-18-10-11-21-22(8-5-9-24(21)32)26(18)39-27-23(15-19(31)16-34-27)25-12-13-33-28(36-25)35-20-7-6-14-37(17-20)29(38)40-30(2,3)4/h5,8-13,15-16,20H,6-7,14,17,32H2,1-4H3,(H,33,35,36)/t20-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 605.54 g/mol, XLogP of 6.95, 5 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-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140912679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).