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

C29H34F2N8O2 — CID 138741316

IUPACtert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C29H34F2N8O2/c1-17(2)39-18(3)34-26-21(30)13-19(14-23(26)39)25-22(31)16-33-27(36-25)35-24-8-7-20(15-32-24)37-9-11-38(12-10-37)28(40)41-29(4,5)6/h7-8,13-17H,9-12H2,1-6H3,(H,32,33,35,36)
InChIKeyHCLNRHNDEVCUKY-UHFFFAOYSA-N
MW564.64 g/mol
LogP5.86
Rot. Bonds5

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

tert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 138741316) has the molecular formula C29H34F2N8O2 and a molecular weight of 564.64 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID138741316
Molecular FormulaC29H34F2N8O2
Molecular Weight564.64 g/mol
Exact Mass564.28
IUPAC Nametert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C29H34F2N8O2/c1-17(2)39-18(3)34-26-21(30)13-19(14-23(26)39)25-22(31)16-33-27(36-25)35-24-8-7-20(15-32-24)37-9-11-38(12-10-37)28(40)41-29(4,5)6/h7-8,13-17H,9-12H2,1-6H3,(H,32,33,35,36)
InChIKeyHCLNRHNDEVCUKY-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-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 138741316) is tert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of tert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is HCLNRHNDEVCUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N8O2/c1-17(2)39-18(3)34-26-21(30)13-19(14-23(26)39)25-22(31)16-33-27(36-25)35-24-8-7-20(15-32-24)37-9-11-38(12-10-37)28(40)41-29(4,5)6/h7-8,13-17H,9-12H2,1-6H3,(H,32,33,35,36).
What are the key properties of tert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]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-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 138741316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).