ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate

C33H36F4N6O5 — CID 162413025

IUPACethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(C(F)(F)F)cc3CN(C(=O)OC(C)(C)C)C(C)C)c12
InChIInChI=1S/C33H36F4N6O5/c1-7-46-29(44)27-28-23(15-40-30(43(28)17-41-27)39-14-22-20-10-11-47-25(20)9-8-24(22)34)21-13-38-26(33(35,36)37)12-19(21)16-42(18(2)3)31(45)48-32(4,5)6/h8-9,12-13,15,17-18H,7,10-11,14,16H2,1-6H3,(H,39,40)
InChIKeyDJYDMDISMYEIKT-UHFFFAOYSA-N
MW672.68 g/mol
LogP6.82
Rot. Bonds9

About ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate

ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate (PubChem CID 162413025) has the molecular formula C33H36F4N6O5 and a molecular weight of 672.68 g/mol. Its IUPAC name is ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate
PubChem CID162413025
Molecular FormulaC33H36F4N6O5
Molecular Weight672.68 g/mol
Exact Mass672.27
IUPAC Nameethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(C(F)(F)F)cc3CN(C(=O)OC(C)(C)C)C(C)C)c12
InChIInChI=1S/C33H36F4N6O5/c1-7-46-29(44)27-28-23(15-40-30(43(28)17-41-27)39-14-22-20-10-11-47-25(20)9-8-24(22)34)21-13-38-26(33(35,36)37)12-19(21)16-42(18(2)3)31(45)48-32(4,5)6/h8-9,12-13,15,17-18H,7,10-11,14,16H2,1-6H3,(H,39,40)
InChIKeyDJYDMDISMYEIKT-UHFFFAOYSA-N
XLogP6.82
TPSA120.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.68
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-fluoroimidazo[1,5-a]pyrazin-1-yl]-3-ethoxy-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 76902757
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
4-(8-amino-3-((3R,8aR)-6-oxohexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902185
4-(8-amino-3-((1R,6R,8aS)-1-methyl-3-oxohexahydro-1H-oxazolo[3,4-a]pyridin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77107253
4-(8-amino-3-((6R,8aS)-1,1-dimethyl-3-oxohexahydro-1H-oxazolo[3,4-a]pyridin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-3-methoxy-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77107254

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]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-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate (CID 162413025) is ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]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-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]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-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate is CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3cnc(C(F)(F)F)cc3CN(C(=O)OC(C)(C)C)C(C)C)c12.
What is the InChIKey of ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate?
The InChIKey is DJYDMDISMYEIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F4N6O5/c1-7-46-29(44)27-28-23(15-40-30(43(28)17-41-27)39-14-22-20-10-11-47-25(20)9-8-24(22)34)21-13-38-26(33(35,36)37)12-19(21)16-42(18(2)3)31(45)48-32(4,5)6/h8-9,12-13,15,17-18H,7,10-11,14,16H2,1-6H3,(H,39,40).
What are the key properties of ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate?
ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[4-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate has a molecular weight of 672.68 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-[[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]methyl]-6-(trifluoromethyl)-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate is sourced from PubChem (CID 162413025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).