tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C26H33Cl3N6O3 — CID 169253434

About tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 169253434) has the molecular formula C26H33Cl3N6O3 and a molecular weight of 583.95 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 169253434
• Molecular Formula: C26H33Cl3N6O3
• Molecular Weight: 583.95 g/mol
• Exact Mass: 582.17
• IUPAC Name: tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: C[C@@H](Nc1nc(N2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)ncc1Cl)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H33Cl3N6O3/c1-16(18-8-7-17(27)14-19(18)28)31-22-20(29)15-30-24(32-22)34-12-10-33(11-13-34)23(36)21-6-5-9-35(21)25(37)38-26(2,3)4/h7-8,14-16,21H,5-6,9-13H2,1-4H3,(H,30,31,32)/t16-,21+/m1/s1
• InChIKey: MLFNFPBDFQRTGB-IERDGZPVSA-N
• XLogP: 5.66
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.95
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 169253434) is tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is C[C@@H](Nc1nc(N2CCN(C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C)CC2)ncc1Cl)c1ccc(Cl)cc1Cl.

What is the InChIKey of tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?

The InChIKey is MLFNFPBDFQRTGB-IERDGZPVSA-N. The full InChI is InChI=1S/C26H33Cl3N6O3/c1-16(18-8-7-17(27)14-19(18)28)31-22-20(29)15-30-24(32-22)34-12-10-33(11-13-34)23(36)21-6-5-9-35(21)25(37)38-26(2,3)4/h7-8,14-16,21H,5-6,9-13H2,1-4H3,(H,30,31,32)/t16-,21+/m1/s1.

What are the key properties of tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 583.95 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrimidin-2-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169253434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).