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

C33H37F3N6O3 — CID 140912807

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

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(3,3,3-trifluoropropylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 140912807) has the molecular formula C33H37F3N6O3 and a molecular weight of 622.69 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(3,3,3-trifluoropropylamino)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-(3,3,3-trifluoropropylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 140912807
• Molecular Formula: C33H37F3N6O3
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.29
• IUPAC Name: tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(3,3,3-trifluoropropylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NCCC(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C33H37F3N6O3/c1-21-12-13-23-24(9-5-11-26(23)37-18-15-33(34,35)36)28(21)44-29-25(10-6-16-38-29)27-14-17-39-30(41-27)40-22-8-7-19-42(20-22)31(43)45-32(2,3)4/h5-6,9-14,16-17,22,37H,7-8,15,18-20H2,1-4H3,(H,39,40,41)/t22-/m0/s1
• InChIKey: BIHKARXMKUWGGE-QFIPXVFZSA-N
• XLogP: 7.97
• TPSA: 101.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	7.97
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-(3,3,3-trifluoropropylamino)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-(3,3,3-trifluoropropylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 140912807) is tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(3,3,3-trifluoropropylamino)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-(3,3,3-trifluoropropylamino)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-(3,3,3-trifluoropropylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NCCC(F)(F)F)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-(3,3,3-trifluoropropylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is BIHKARXMKUWGGE-QFIPXVFZSA-N. The full InChI is InChI=1S/C33H37F3N6O3/c1-21-12-13-23-24(9-5-11-26(23)37-18-15-33(34,35)36)28(21)44-29-25(10-6-16-38-29)27-14-17-39-30(41-27)40-22-8-7-19-42(20-22)31(43)45-32(2,3)4/h5-6,9-14,16-17,22,37H,7-8,15,18-20H2,1-4H3,(H,39,40,41)/t22-/m0/s1.

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

tert-butyl (3S)-3-[[4-[2-[2-methyl-5-(3,3,3-trifluoropropylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 622.69 g/mol, XLogP of 7.97, 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-(3,3,3-trifluoropropylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140912807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).