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

C29H28F4N6O4 — CID 155580008

IUPAC5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid
SMILESO=C(O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C4CCOCC4)nc3CNCC(F)(F)F)c12
InChIInChI=1S/C29H28F4N6O4/c30-21-2-4-24-18(7-10-43-24)19(21)11-35-28-36-12-20(26-25(27(40)41)37-15-39(26)28)17-1-3-22(16-5-8-42-9-6-16)38-23(17)13-34-14-29(31,32)33/h1-4,12,15-16,34H,5-11,13-14H2,(H,35,36)(H,40,41)
InChIKeyNHPKQDJVWCTEQA-UHFFFAOYSA-N
MW600.57 g/mol
LogP4.72
Rot. Bonds9

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

5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid (PubChem CID 155580008) has the molecular formula C29H28F4N6O4 and a molecular weight of 600.57 g/mol. Its IUPAC name is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid.

Molecular Properties

Compound Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid
PubChem CID155580008
Molecular FormulaC29H28F4N6O4
Molecular Weight600.57 g/mol
Exact Mass600.21
IUPAC Name5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid
SMILESO=C(O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C4CCOCC4)nc3CNCC(F)(F)F)c12
InChIInChI=1S/C29H28F4N6O4/c30-21-2-4-24-18(7-10-43-24)19(21)11-35-28-36-12-20(26-25(27(40)41)37-15-39(26)28)17-1-3-22(16-5-8-42-9-6-16)38-23(17)13-34-14-29(31,32)33/h1-4,12,15-16,34H,5-11,13-14H2,(H,35,36)(H,40,41)
InChIKeyNHPKQDJVWCTEQA-UHFFFAOYSA-N
XLogP4.72
TPSA122.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.57
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid?
The IUPAC name of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid (CID 155580008) is 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid.
What is the SMILES notation for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid?
The canonical SMILES for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid is O=C(O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C4CCOCC4)nc3CNCC(F)(F)F)c12.
What is the InChIKey of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid?
The InChIKey is NHPKQDJVWCTEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N6O4/c30-21-2-4-24-18(7-10-43-24)19(21)11-35-28-36-12-20(26-25(27(40)41)37-15-39(26)28)17-1-3-22(16-5-8-42-9-6-16)38-23(17)13-34-14-29(31,32)33/h1-4,12,15-16,34H,5-11,13-14H2,(H,35,36)(H,40,41).
What are the key properties of 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid?
5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid has a molecular weight of 600.57 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylic acid is sourced from PubChem (CID 155580008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).