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

C29H34F2N8O2 — CID 118221009

IUPACtert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCc1nc2c(F)cc(-c3cc(Nc4ncc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C29H34F2N8O2/c1-17(2)39-18(3)35-26-22(30)11-19(12-24(26)39)21-13-25(32-16-23(21)31)36-27-33-14-20(15-34-27)37-7-9-38(10-8-37)28(40)41-29(4,5)6/h11-17H,7-10H2,1-6H3,(H,32,33,34,36)
InChIKeyCTZSGJZNVMGRKL-UHFFFAOYSA-N
MW564.64 g/mol
LogP5.86
Rot. Bonds5

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

tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 118221009) has the molecular formula C29H34F2N8O2 and a molecular weight of 564.64 g/mol. Its IUPAC name is tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID118221009
Molecular FormulaC29H34F2N8O2
Molecular Weight564.64 g/mol
Exact Mass564.28
IUPAC Nametert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCc1nc2c(F)cc(-c3cc(Nc4ncc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C29H34F2N8O2/c1-17(2)39-18(3)35-26-22(30)11-19(12-24(26)39)21-13-25(32-16-23(21)31)36-27-33-14-20(15-34-27)37-7-9-38(10-8-37)28(40)41-29(4,5)6/h11-17H,7-10H2,1-6H3,(H,32,33,34,36)
InChIKeyCTZSGJZNVMGRKL-UHFFFAOYSA-N
XLogP5.86
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate (CID 118221009) is tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate is Cc1nc2c(F)cc(-c3cc(Nc4ncc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is CTZSGJZNVMGRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O2/c1-17(2)39-18(3)35-26-22(30)11-19(12-24(26)39)21-13-25(32-16-23(21)31)36-27-33-14-20(15-34-27)37-7-9-38(10-8-37)28(40)41-29(4,5)6/h11-17H,7-10H2,1-6H3,(H,32,33,34,36).
What are the key properties of tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 564.64 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]amino]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118221009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).