2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane

C25H32F2N4O4 — CID 155743663

IUPAC2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane
SMILESCC.Cc1nc(CC(=O)NC2(C)CC2)c(C2OCCO2)c(NCc2cccc3c2OCC3(F)F)n1
InChIInChI=1S/C23H26F2N4O4.C2H6/c1-13-27-16(10-17(30)29-22(2)6-7-22)18(21-31-8-9-32-21)20(28-13)26-11-14-4-3-5-15-19(14)33-12-23(15,24)25;1-2/h3-5,21H,6-12H2,1-2H3,(H,29,30)(H,26,27,28);1-2H3
InChIKeyQUMDHUWMELIMSM-UHFFFAOYSA-N
MW490.55 g/mol
LogP4.16
Rot. Bonds7

About 2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane

2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane (PubChem CID 155743663) has the molecular formula C25H32F2N4O4 and a molecular weight of 490.55 g/mol. Its IUPAC name is 2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane.

Molecular Properties

Compound Name2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane
PubChem CID155743663
Molecular FormulaC25H32F2N4O4
Molecular Weight490.55 g/mol
Exact Mass490.24
IUPAC Name2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane
SMILESCC.Cc1nc(CC(=O)NC2(C)CC2)c(C2OCCO2)c(NCc2cccc3c2OCC3(F)F)n1
InChIInChI=1S/C23H26F2N4O4.C2H6/c1-13-27-16(10-17(30)29-22(2)6-7-22)18(21-31-8-9-32-21)20(28-13)26-11-14-4-3-5-15-19(14)33-12-23(15,24)25;1-2/h3-5,21H,6-12H2,1-2H3,(H,29,30)(H,26,27,28);1-2H3
InChIKeyQUMDHUWMELIMSM-UHFFFAOYSA-N
XLogP4.16
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane?
The IUPAC name of 2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane (CID 155743663) is 2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane.
What is the SMILES notation for 2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane?
The canonical SMILES for 2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane is CC.Cc1nc(CC(=O)NC2(C)CC2)c(C2OCCO2)c(NCc2cccc3c2OCC3(F)F)n1.
What is the InChIKey of 2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane?
The InChIKey is QUMDHUWMELIMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O4.C2H6/c1-13-27-16(10-17(30)29-22(2)6-7-22)18(21-31-8-9-32-21)20(28-13)26-11-14-4-3-5-15-19(14)33-12-23(15,24)25;1-2/h3-5,21H,6-12H2,1-2H3,(H,29,30)(H,26,27,28);1-2H3.
What are the key properties of 2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane?
2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane has a molecular weight of 490.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3,3-difluoro-2H-1-benzofuran-7-yl)methylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-N-(1-methylcyclopropyl)acetamide;ethane is sourced from PubChem (CID 155743663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).