tert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate

C28H31FN8O3 — CID 155676997

IUPACtert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate
SMILESCN(C)Cc1cc(-c2cnc(N(Cc3c(F)ccc4c3CCO4)C(=O)OC(C)(C)C)n3cc(C#N)nc23)n(C)n1
InChIInChI=1S/C28H31FN8O3/c1-28(2,3)40-27(38)37(16-21-19-9-10-39-24(19)8-7-22(21)29)26-31-13-20(25-32-18(12-30)15-36(25)26)23-11-17(14-34(4)5)33-35(23)6/h7-8,11,13,15H,9-10,14,16H2,1-6H3
InChIKeyIAZHWOBBBBJUBO-UHFFFAOYSA-N
MW546.61 g/mol
LogP4.08
Rot. Bonds6

About tert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate

tert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate (PubChem CID 155676997) has the molecular formula C28H31FN8O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is tert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate
PubChem CID155676997
Molecular FormulaC28H31FN8O3
Molecular Weight546.61 g/mol
Exact Mass546.25
IUPAC Nametert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate
SMILESCN(C)Cc1cc(-c2cnc(N(Cc3c(F)ccc4c3CCO4)C(=O)OC(C)(C)C)n3cc(C#N)nc23)n(C)n1
InChIInChI=1S/C28H31FN8O3/c1-28(2,3)40-27(38)37(16-21-19-9-10-39-24(19)8-7-22(21)29)26-31-13-20(25-32-18(12-30)15-36(25)26)23-11-17(14-34(4)5)33-35(23)6/h7-8,11,13,15H,9-10,14,16H2,1-6H3
InChIKeyIAZHWOBBBBJUBO-UHFFFAOYSA-N
XLogP4.08
TPSA113.81 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.61
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate (CID 155676997) is tert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate is CN(C)Cc1cc(-c2cnc(N(Cc3c(F)ccc4c3CCO4)C(=O)OC(C)(C)C)n3cc(C#N)nc23)n(C)n1.
What is the InChIKey of tert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate?
The InChIKey is IAZHWOBBBBJUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O3/c1-28(2,3)40-27(38)37(16-21-19-9-10-39-24(19)8-7-22(21)29)26-31-13-20(25-32-18(12-30)15-36(25)26)23-11-17(14-34(4)5)33-35(23)6/h7-8,11,13,15H,9-10,14,16H2,1-6H3.
What are the key properties of tert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate?
tert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate has a molecular weight of 546.61 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyano-8-[3-[(dimethylamino)methyl]-1-methylpyrazol-5-yl]imidazo[1,2-c]pyrimidin-5-yl]-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]carbamate is sourced from PubChem (CID 155676997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).