tert-butyl 4-[4-[[2-[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate

C28H34FN9O2 — CID 169089823

About tert-butyl 4-[4-[[2-[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[2-[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 169089823) has the molecular formula C28H34FN9O2 and a molecular weight of 547.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[[2-[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[2-[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
• PubChem CID: 169089823
• Molecular Formula: C28H34FN9O2
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.28
• IUPAC Name: tert-butyl 4-[4-[[2-[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
• SMILES: CN(C)c1nc2ccc(Nc3ncc(F)c(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)n3)cc2[nH]1
• InChI: InChI=1S/C28H34FN9O2/c1-28(2,3)40-27(39)38-14-12-37(13-15-38)20-9-6-18(7-10-20)31-24-21(29)17-30-25(35-24)32-19-8-11-22-23(16-19)34-26(33-22)36(4)5/h6-11,16-17H,12-15H2,1-5H3,(H,33,34)(H2,30,31,32,35)
• InChIKey: VQJZFBMEXAFWHE-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 114.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[2-[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[2-[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate (CID 169089823) is tert-butyl 4-[4-[[2-[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[2-[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[2-[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate is CN(C)c1nc2ccc(Nc3ncc(F)c(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)n3)cc2[nH]1.

What is the InChIKey of tert-butyl 4-[4-[[2-[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?

The InChIKey is VQJZFBMEXAFWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN9O2/c1-28(2,3)40-27(39)38-14-12-37(13-15-38)20-9-6-18(7-10-20)31-24-21(29)17-30-25(35-24)32-19-8-11-22-23(16-19)34-26(33-22)36(4)5/h6-11,16-17H,12-15H2,1-5H3,(H,33,34)(H2,30,31,32,35).

What are the key properties of tert-butyl 4-[4-[[2-[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[2-[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 547.64 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[2-[[2-(dimethylamino)-3H-benzimidazol-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 169089823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).