tert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate

C28H33F2N9O2 — CID 122667386

IUPACtert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCc1nc2c(F)cc(-c3ncnc(Nc4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)c3F)cc2n1C(C)C
InChIInChI=1S/C28H33F2N9O2/c1-16(2)39-17(3)35-25-19(29)11-18(12-20(25)39)24-23(30)26(34-15-33-24)36-21-13-32-22(14-31-21)37-7-9-38(10-8-37)27(40)41-28(4,5)6/h11-16H,7-10H2,1-6H3,(H,31,33,34,36)
InChIKeyDODURMIFKGHIJX-UHFFFAOYSA-N
MW565.63 g/mol
LogP5.25
Rot. Bonds5

About tert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 122667386) has the molecular formula C28H33F2N9O2 and a molecular weight of 565.63 g/mol. Its IUPAC name is tert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID122667386
Molecular FormulaC28H33F2N9O2
Molecular Weight565.63 g/mol
Exact Mass565.27
IUPAC Nametert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate
SMILESCc1nc2c(F)cc(-c3ncnc(Nc4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)c3F)cc2n1C(C)C
InChIInChI=1S/C28H33F2N9O2/c1-16(2)39-17(3)35-25-19(29)11-18(12-20(25)39)24-23(30)26(34-15-33-24)36-21-13-32-22(14-31-21)37-7-9-38(10-8-37)27(40)41-28(4,5)6/h11-16H,7-10H2,1-6H3,(H,31,33,34,36)
InChIKeyDODURMIFKGHIJX-UHFFFAOYSA-N
XLogP5.25
TPSA114.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate (CID 122667386) is tert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate is Cc1nc2c(F)cc(-c3ncnc(Nc4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)c3F)cc2n1C(C)C.
What is the InChIKey of tert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is DODURMIFKGHIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N9O2/c1-16(2)39-17(3)35-25-19(29)11-18(12-20(25)39)24-23(30)26(34-15-33-24)36-21-13-32-22(14-31-21)37-7-9-38(10-8-37)27(40)41-28(4,5)6/h11-16H,7-10H2,1-6H3,(H,31,33,34,36).
What are the key properties of tert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 565.63 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[5-fluoro-6-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-4-yl]amino]pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 122667386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).