tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

C29H32F2N8O2 — CID 129102617

IUPACtert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C29H32F2N8O2/c1-17-5-8-24-35-26-20(30)13-18(14-22(26)39(17)24)25-21(31)16-33-27(36-25)34-23-7-6-19(15-32-23)37-9-11-38(12-10-37)28(40)41-29(2,3)4/h6-7,13-17H,5,8-12H2,1-4H3,(H,32,33,34,36)
InChIKeyQVVQWURUIGIGSG-UHFFFAOYSA-N
MW562.63 g/mol
LogP5.47
Rot. Bonds4

About tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 129102617) has the molecular formula C29H32F2N8O2 and a molecular weight of 562.63 g/mol. Its IUPAC name is tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID129102617
Molecular FormulaC29H32F2N8O2
Molecular Weight562.63 g/mol
Exact Mass562.26
IUPAC Nametert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cn5)ncc4F)cc3n21
InChIInChI=1S/C29H32F2N8O2/c1-17-5-8-24-35-26-20(30)13-18(14-22(26)39(17)24)25-21(31)16-33-27(36-25)34-23-7-6-19(15-32-23)37-9-11-38(12-10-37)28(40)41-29(2,3)4/h6-7,13-17H,5,8-12H2,1-4H3,(H,32,33,34,36)
InChIKeyQVVQWURUIGIGSG-UHFFFAOYSA-N
XLogP5.47
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate (CID 129102617) is tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is CC1CCc2nc3c(F)cc(-c4nc(Nc5ccc(N6CCN(C(=O)OC(C)(C)C)CC6)cn5)ncc4F)cc3n21.
What is the InChIKey of tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is QVVQWURUIGIGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N8O2/c1-17-5-8-24-35-26-20(30)13-18(14-22(26)39(17)24)25-21(31)16-33-27(36-25)34-23-7-6-19(15-32-23)37-9-11-38(12-10-37)28(40)41-29(2,3)4/h6-7,13-17H,5,8-12H2,1-4H3,(H,32,33,34,36).
What are the key properties of tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[[5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 562.63 g/mol, XLogP of 5.47, 4 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-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-yl]amino]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 129102617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).