tert-butyl 4-[(5-aminopyrimidin-2-yl)-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate

C27H35F6N5O2 — CID 76593156

About tert-butyl 4-[(5-aminopyrimidin-2-yl)-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate

tert-butyl 4-[(5-aminopyrimidin-2-yl)-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 76593156) has the molecular formula C27H35F6N5O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is tert-butyl 4-[(5-aminopyrimidin-2-yl)-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(5-aminopyrimidin-2-yl)-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
• PubChem CID: 76593156
• Molecular Formula: C27H35F6N5O2
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.27
• IUPAC Name: tert-butyl 4-[(5-aminopyrimidin-2-yl)-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
• SMILES: CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N)cn2)CC(CC)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C27H35F6N5O2/c1-6-20-11-22(12-21(7-2)38(20)24(39)40-25(3,4)5)37(23-35-13-19(34)14-36-23)15-16-8-17(26(28,29)30)10-18(9-16)27(31,32)33/h8-10,13-14,20-22H,6-7,11-12,15,34H2,1-5H3
• InChIKey: RTPMGSWLLLUUNC-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 84.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-aminopyrimidin-2-yl)-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(5-aminopyrimidin-2-yl)-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 76593156) is tert-butyl 4-[(5-aminopyrimidin-2-yl)-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(5-aminopyrimidin-2-yl)-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(5-aminopyrimidin-2-yl)-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N)cn2)CC(CC)N1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[(5-aminopyrimidin-2-yl)-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate?

The InChIKey is RTPMGSWLLLUUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F6N5O2/c1-6-20-11-22(12-21(7-2)38(20)24(39)40-25(3,4)5)37(23-35-13-19(34)14-36-23)15-16-8-17(26(28,29)30)10-18(9-16)27(31,32)33/h8-10,13-14,20-22H,6-7,11-12,15,34H2,1-5H3.

What are the key properties of tert-butyl 4-[(5-aminopyrimidin-2-yl)-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate?

tert-butyl 4-[(5-aminopyrimidin-2-yl)-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 575.60 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(5-aminopyrimidin-2-yl)-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 76593156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).