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

C25H23FN4O5S — CID 139346246

IUPACethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(S(C)(=O)=O)cc3)c12
InChIInChI=1S/C25H23FN4O5S/c1-3-34-24(31)22-23-18(15-4-6-16(7-5-15)36(2,32)33)12-27-25(30(23)14-29-22)28-13-19-17-10-11-35-21(17)9-8-20(19)26/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,27,28)
InChIKeySAXBCTJESUGKOB-UHFFFAOYSA-N
MW510.55 g/mol
LogP3.66
Rot. Bonds7

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

ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidine-1-carboxylate (PubChem CID 139346246) has the molecular formula C25H23FN4O5S and a molecular weight of 510.55 g/mol. Its IUPAC name is ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidine-1-carboxylate
PubChem CID139346246
Molecular FormulaC25H23FN4O5S
Molecular Weight510.55 g/mol
Exact Mass510.14
IUPAC Nameethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(S(C)(=O)=O)cc3)c12
InChIInChI=1S/C25H23FN4O5S/c1-3-34-24(31)22-23-18(15-4-6-16(7-5-15)36(2,32)33)12-27-25(30(23)14-29-22)28-13-19-17-10-11-35-21(17)9-8-20(19)26/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,27,28)
InChIKeySAXBCTJESUGKOB-UHFFFAOYSA-N
XLogP3.66
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.55
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

US10676479, Example 100
CID 139346201
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-1-methylsulfonyl-8-phenylimidazo[1,5-c]pyrimidin-5-amine
CID 155580147
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(4-fluorophenyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine
CID 156017802
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-4-methylsulfonylphenyl)-1-methylsulfonylimidazo[1,5-c]pyrimidin-5-amine
CID 156021342
Ethyl 8-bromo-5-(((5-fluoro-2,3-
CID 132257421
Ethyl 5-(furan-2-ylmethylamino)-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580134
Ethyl 5-[(2-fluoro-6-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580138
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-N-methyl-8-phenylimidazo[1,5-c]pyrimidine-1-carboxamide
CID 155580140
Ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580169
Ethyl 5-[(2-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580189
Ethyl 5-[(2-fluoro-5-methoxyphenyl)methylamino]-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 155580193
Ethyl 5-(1,3-benzodioxol-4-ylmethylamino)-8-phenylimidazo[1,5-c]pyrimidine-1-carboxylate
CID 156012672

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidine-1-carboxylate?
The IUPAC name of ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidine-1-carboxylate (CID 139346246) is ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidine-1-carboxylate.
What is the SMILES notation for ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidine-1-carboxylate?
The canonical SMILES for ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidine-1-carboxylate is CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(S(C)(=O)=O)cc3)c12.
What is the InChIKey of ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidine-1-carboxylate?
The InChIKey is SAXBCTJESUGKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O5S/c1-3-34-24(31)22-23-18(15-4-6-16(7-5-15)36(2,32)33)12-27-25(30(23)14-29-22)28-13-19-17-10-11-35-21(17)9-8-20(19)26/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,27,28).
What are the key properties of ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidine-1-carboxylate?
ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidine-1-carboxylate has a molecular weight of 510.55 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(4-methylsulfonylphenyl)imidazo[1,5-c]pyrimidine-1-carboxylate is sourced from PubChem (CID 139346246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).