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

C33H35F3N6O4 — CID 135327694

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

tert-butyl 3-[[4-[2-[2-methyl-5-(3,3,3-trifluoropropanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135327694) has the molecular formula C33H35F3N6O4 and a molecular weight of 636.68 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[2-methyl-5-(3,3,3-trifluoropropanoylamino)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-(3,3,3-trifluoropropanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135327694
• Molecular Formula: C33H35F3N6O4
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.27
• IUPAC Name: tert-butyl 3-[[4-[2-[2-methyl-5-(3,3,3-trifluoropropanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NC(=O)CC(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C33H35F3N6O4/c1-20-12-13-22-23(9-5-11-25(22)40-27(43)18-33(34,35)36)28(20)45-29-24(10-6-15-37-29)26-14-16-38-30(41-26)39-21-8-7-17-42(19-21)31(44)46-32(2,3)4/h5-6,9-16,21H,7-8,17-19H2,1-4H3,(H,40,43)(H,38,39,41)
• InChIKey: XGNUFQWSEIOEMA-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	7.49
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-(3,3,3-trifluoropropanoylamino)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-(3,3,3-trifluoropropanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135327694) is tert-butyl 3-[[4-[2-[2-methyl-5-(3,3,3-trifluoropropanoylamino)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-(3,3,3-trifluoropropanoylamino)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-(3,3,3-trifluoropropanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NC(=O)CC(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1.

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

The InChIKey is XGNUFQWSEIOEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O4/c1-20-12-13-22-23(9-5-11-25(22)40-27(43)18-33(34,35)36)28(20)45-29-24(10-6-15-37-29)26-14-16-38-30(41-26)39-21-8-7-17-42(19-21)31(44)46-32(2,3)4/h5-6,9-16,21H,7-8,17-19H2,1-4H3,(H,40,43)(H,38,39,41).

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

tert-butyl 3-[[4-[2-[2-methyl-5-(3,3,3-trifluoropropanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 636.68 g/mol, XLogP of 7.49, 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-(3,3,3-trifluoropropanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135327694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).