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

C29H31F3N6O3 — CID 155580113

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

ethyl 8-[2-[(2,2-difluoroethylamino)methyl]-6-propan-2-yl-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate (PubChem CID 155580113) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is ethyl 8-[2-[(2,2-difluoroethylamino)methyl]-6-propan-2-yl-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 8-[2-[(2,2-difluoroethylamino)methyl]-6-propan-2-yl-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate
• PubChem CID: 155580113
• Molecular Formula: C29H31F3N6O3
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.24
• IUPAC Name: ethyl 8-[2-[(2,2-difluoroethylamino)methyl]-6-propan-2-yl-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate
• SMILES: CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(C)C)nc3CNCC(F)F)c12
• InChI: InChI=1S/C29H31F3N6O3/c1-4-40-28(39)26-27-20(17-5-7-22(16(2)3)37-23(17)13-33-14-25(31)32)12-35-29(38(27)15-36-26)34-11-19-18-9-10-41-24(18)8-6-21(19)30/h5-8,12,15-16,25,33H,4,9-11,13-14H2,1-3H3,(H,34,35)
• InChIKey: IUHXIRACSKKWNG-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 102.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[2-[(2,2-difluoroethylamino)methyl]-6-propan-2-yl-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate?

The IUPAC name of ethyl 8-[2-[(2,2-difluoroethylamino)methyl]-6-propan-2-yl-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate (CID 155580113) is ethyl 8-[2-[(2,2-difluoroethylamino)methyl]-6-propan-2-yl-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate.

What is the SMILES notation for ethyl 8-[2-[(2,2-difluoroethylamino)methyl]-6-propan-2-yl-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate?

The canonical SMILES for ethyl 8-[2-[(2,2-difluoroethylamino)methyl]-6-propan-2-yl-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate is CCOC(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(-c3ccc(C(C)C)nc3CNCC(F)F)c12.

What is the InChIKey of ethyl 8-[2-[(2,2-difluoroethylamino)methyl]-6-propan-2-yl-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate?

The InChIKey is IUHXIRACSKKWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-4-40-28(39)26-27-20(17-5-7-22(16(2)3)37-23(17)13-33-14-25(31)32)12-35-29(38(27)15-36-26)34-11-19-18-9-10-41-24(18)8-6-21(19)30/h5-8,12,15-16,25,33H,4,9-11,13-14H2,1-3H3,(H,34,35).

What are the key properties of ethyl 8-[2-[(2,2-difluoroethylamino)methyl]-6-propan-2-yl-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate?

ethyl 8-[2-[(2,2-difluoroethylamino)methyl]-6-propan-2-yl-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate has a molecular weight of 568.60 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 8-[2-[(2,2-difluoroethylamino)methyl]-6-propan-2-yl-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylate is sourced from PubChem (CID 155580113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).