8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid

C28H28F4N6O3 — CID 155579989

IUPAC8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid
SMILESCC(C)(C)c1cc(CNCC(F)(F)F)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(C(=O)O)c23)cn1
InChIInChI=1S/C28H28F4N6O3/c1-27(2,3)22-8-15(9-33-13-28(30,31)32)17(10-34-22)19-12-36-26(38-14-37-23(24(19)38)25(39)40)35-11-18-16-6-7-41-21(16)5-4-20(18)29/h4-5,8,10,12,14,33H,6-7,9,11,13H2,1-3H3,(H,35,36)(H,39,40)
InChIKeyHKBUPZMRFMLQMU-UHFFFAOYSA-N
MW572.56 g/mol
LogP5.12
Rot. Bonds8

About 8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid

8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid (PubChem CID 155579989) has the molecular formula C28H28F4N6O3 and a molecular weight of 572.56 g/mol. Its IUPAC name is 8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid.

Molecular Properties

Compound Name8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid
PubChem CID155579989
Molecular FormulaC28H28F4N6O3
Molecular Weight572.56 g/mol
Exact Mass572.22
IUPAC Name8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid
SMILESCC(C)(C)c1cc(CNCC(F)(F)F)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(C(=O)O)c23)cn1
InChIInChI=1S/C28H28F4N6O3/c1-27(2,3)22-8-15(9-33-13-28(30,31)32)17(10-34-22)19-12-36-26(38-14-37-23(24(19)38)25(39)40)35-11-18-16-6-7-41-21(16)5-4-20(18)29/h4-5,8,10,12,14,33H,6-7,9,11,13H2,1-3H3,(H,35,36)(H,39,40)
InChIKeyHKBUPZMRFMLQMU-UHFFFAOYSA-N
XLogP5.12
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.56
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid?
The IUPAC name of 8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid (CID 155579989) is 8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid.
What is the SMILES notation for 8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid?
The canonical SMILES for 8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid is CC(C)(C)c1cc(CNCC(F)(F)F)c(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(C(=O)O)c23)cn1.
What is the InChIKey of 8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid?
The InChIKey is HKBUPZMRFMLQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N6O3/c1-27(2,3)22-8-15(9-33-13-28(30,31)32)17(10-34-22)19-12-36-26(38-14-37-23(24(19)38)25(39)40)35-11-18-16-6-7-41-21(16)5-4-20(18)29/h4-5,8,10,12,14,33H,6-7,9,11,13H2,1-3H3,(H,35,36)(H,39,40).
What are the key properties of 8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid?
8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid has a molecular weight of 572.56 g/mol, XLogP of 5.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid is sourced from PubChem (CID 155579989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).