ethyl 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-carboxylate

C31H32F4N6O4 — CID 155580057

IUPACethyl 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-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C4CCOCC4)nc3CNCC(F)(F)F)c12
InChIInChI=1S/C31H32F4N6O4/c1-2-44-29(42)27-28-22(19-3-5-24(18-7-10-43-11-8-18)40-25(19)15-36-16-31(33,34)35)14-38-30(41(28)17-39-27)37-13-21-20-9-12-45-26(20)6-4-23(21)32/h3-6,14,17-18,36H,2,7-13,15-16H2,1H3,(H,37,38)
InChIKeyCISSIBKZDZWKMQ-UHFFFAOYSA-N
MW628.63 g/mol
LogP5.20
Rot. Bonds10

About ethyl 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-carboxylate

ethyl 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-carboxylate (PubChem CID 155580057) has the molecular formula C31H32F4N6O4 and a molecular weight of 628.63 g/mol. Its IUPAC name is ethyl 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-carboxylate.

Molecular Properties

Compound Nameethyl 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-carboxylate
PubChem CID155580057
Molecular FormulaC31H32F4N6O4
Molecular Weight628.63 g/mol
Exact Mass628.24
IUPAC Nameethyl 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-carboxylate
SMILESCCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C4CCOCC4)nc3CNCC(F)(F)F)c12
InChIInChI=1S/C31H32F4N6O4/c1-2-44-29(42)27-28-22(19-3-5-24(18-7-10-43-11-8-18)40-25(19)15-36-16-31(33,34)35)14-38-30(41(28)17-39-27)37-13-21-20-9-12-45-26(20)6-4-23(21)32/h3-6,14,17-18,36H,2,7-13,15-16H2,1H3,(H,37,38)
InChIKeyCISSIBKZDZWKMQ-UHFFFAOYSA-N
XLogP5.20
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.63
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze ethyl 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-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 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-carboxylate?
The IUPAC name of ethyl 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-carboxylate (CID 155580057) is ethyl 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-carboxylate.
What is the SMILES notation for ethyl 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-carboxylate?
The canonical SMILES for ethyl 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-carboxylate is CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C4CCOCC4)nc3CNCC(F)(F)F)c12.
What is the InChIKey of ethyl 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-carboxylate?
The InChIKey is CISSIBKZDZWKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F4N6O4/c1-2-44-29(42)27-28-22(19-3-5-24(18-7-10-43-11-8-18)40-25(19)15-36-16-31(33,34)35)14-38-30(41(28)17-39-27)37-13-21-20-9-12-45-26(20)6-4-23(21)32/h3-6,14,17-18,36H,2,7-13,15-16H2,1H3,(H,37,38).
What are the key properties of ethyl 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-carboxylate?
ethyl 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-carboxylate has a molecular weight of 628.63 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 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-[6-(oxan-4-yl)-2-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]imidazo[1,5-c]pyrimidine-1-carboxylate is sourced from PubChem (CID 155580057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).