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

C33H37F3N6O4 — CID 135326971

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

tert-butyl 3-[[4-[2-[2-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 135326971) has the molecular formula C33H37F3N6O4 and a molecular weight of 638.69 g/mol. Its IUPAC name is tert-butyl 3-[[4-[2-[2-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]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-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 135326971
• Molecular Formula: C33H37F3N6O4
• Molecular Weight: 638.69 g/mol
• Exact Mass: 638.28
• IUPAC Name: tert-butyl 3-[[4-[2-[2-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc2c(NC[C@@H](O)C(F)(F)F)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C33H37F3N6O4/c1-20-12-13-22-23(9-5-11-25(22)39-18-27(43)33(34,35)36)28(20)45-29-24(10-6-15-37-29)26-14-16-38-30(41-26)40-21-8-7-17-42(19-21)31(44)46-32(2,3)4/h5-6,9-16,21,27,39,43H,7-8,17-19H2,1-4H3,(H,38,40,41)/t21?,27-/m1/s1
• InChIKey: GPQLLTBYXCNVOK-IAIRZMIISA-N
• XLogP: 6.94
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.69
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[2-[2-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]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-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 135326971) is tert-butyl 3-[[4-[2-[2-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]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-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]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-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc2c(NC[C@@H](O)C(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-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is GPQLLTBYXCNVOK-IAIRZMIISA-N. The full InChI is InChI=1S/C33H37F3N6O4/c1-20-12-13-22-23(9-5-11-25(22)39-18-27(43)33(34,35)36)28(20)45-29-24(10-6-15-37-29)26-14-16-38-30(41-26)40-21-8-7-17-42(19-21)31(44)46-32(2,3)4/h5-6,9-16,21,27,39,43H,7-8,17-19H2,1-4H3,(H,38,40,41)/t21?,27-/m1/s1.

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

tert-butyl 3-[[4-[2-[2-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 638.69 g/mol, XLogP of 6.94, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[4-[2-[2-methyl-5-[[(2R)-3,3,3-trifluoro-2-hydroxypropyl]amino]naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 135326971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).