ethyl 8-(2,6-dimethyl-3-pyridinyl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate

C25H24FN5O3 — CID 139346206

IUPACethyl 8-(2,6-dimethyl-3-pyridinyl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C)nc3C)c12
InChIInChI=1S/C25H24FN5O3/c1-4-33-24(32)22-23-19(16-6-5-14(2)30-15(16)3)12-28-25(31(23)13-29-22)27-11-18-17-9-10-34-21(17)8-7-20(18)26/h5-8,12-13H,4,9-11H2,1-3H3,(H,27,28)
InChIKeyMJSHEKQQEQBILQ-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.27
Rot. Bonds6

About ethyl 8-(2,6-dimethyl-3-pyridinyl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate

ethyl 8-(2,6-dimethyl-3-pyridinyl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate (PubChem CID 139346206) has the molecular formula C25H24FN5O3 and a molecular weight of 461.50 g/mol. Its IUPAC name is ethyl 8-(2,6-dimethyl-3-pyridinyl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 8-(2,6-dimethyl-3-pyridinyl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate
PubChem CID139346206
Molecular FormulaC25H24FN5O3
Molecular Weight461.50 g/mol
Exact Mass461.19
IUPAC Nameethyl 8-(2,6-dimethyl-3-pyridinyl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C)nc3C)c12
InChIInChI=1S/C25H24FN5O3/c1-4-33-24(32)22-23-19(16-6-5-14(2)30-15(16)3)12-28-25(31(23)13-29-22)27-11-18-17-9-10-34-21(17)8-7-20(18)26/h5-8,12-13H,4,9-11H2,1-3H3,(H,27,28)
InChIKeyMJSHEKQQEQBILQ-UHFFFAOYSA-N
XLogP4.27
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(2,6-dimethyl-3-pyridinyl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate?
The IUPAC name of ethyl 8-(2,6-dimethyl-3-pyridinyl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate (CID 139346206) is ethyl 8-(2,6-dimethyl-3-pyridinyl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate.
What is the SMILES notation for ethyl 8-(2,6-dimethyl-3-pyridinyl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate?
The canonical SMILES for ethyl 8-(2,6-dimethyl-3-pyridinyl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate is CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C)nc3C)c12.
What is the InChIKey of ethyl 8-(2,6-dimethyl-3-pyridinyl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate?
The InChIKey is MJSHEKQQEQBILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O3/c1-4-33-24(32)22-23-19(16-6-5-14(2)30-15(16)3)12-28-25(31(23)13-29-22)27-11-18-17-9-10-34-21(17)8-7-20(18)26/h5-8,12-13H,4,9-11H2,1-3H3,(H,27,28).
What are the key properties of ethyl 8-(2,6-dimethyl-3-pyridinyl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate?
ethyl 8-(2,6-dimethyl-3-pyridinyl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate has a molecular weight of 461.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(2,6-dimethyl-3-pyridinyl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate is sourced from PubChem (CID 139346206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).