tert-butyl 4-[[2-[[6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

C29H34F3N9O2 — CID 129261913

About tert-butyl 4-[[2-[[6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-[[6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 129261913) has the molecular formula C29H34F3N9O2 and a molecular weight of 597.65 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• PubChem CID: 129261913
• Molecular Formula: C29H34F3N9O2
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.28
• IUPAC Name: tert-butyl 4-[[2-[[6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
• SMILES: CN(CC(F)(F)F)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1
• InChI: InChI=1S/C29H34F3N9O2/c1-28(2,3)43-27(42)41-11-9-40(10-12-41)16-19-7-8-33-24(13-19)38-26-36-21-6-5-20(14-23(21)37-26)22-15-25(35-18-34-22)39(4)17-29(30,31)32/h5-8,13-15,18H,9-12,16-17H2,1-4H3,(H2,33,36,37,38)
• InChIKey: HZMBTHRXXUWXDL-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 115.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[2-[[6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 129261913) is tert-butyl 4-[[2-[[6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[2-[[6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[2-[[6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is CN(CC(F)(F)F)c1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)OC(C)(C)C)CC5)ccn4)[nH]c3c2)ncn1.

What is the InChIKey of tert-butyl 4-[[2-[[6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

The InChIKey is HZMBTHRXXUWXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N9O2/c1-28(2,3)43-27(42)41-11-9-40(10-12-41)16-19-7-8-33-24(13-19)38-26-36-21-6-5-20(14-23(21)37-26)22-15-25(35-18-34-22)39(4)17-29(30,31)32/h5-8,13-15,18H,9-12,16-17H2,1-4H3,(H2,33,36,37,38).

What are the key properties of tert-butyl 4-[[2-[[6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate?

tert-butyl 4-[[2-[[6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 597.65 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[6-[6-[methyl(2,2,2-trifluoroethyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 129261913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).