2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

C18H18F2N4O3 — CID 122496916

About 2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol

2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (PubChem CID 122496916) has the molecular formula C18H18F2N4O3 and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
• PubChem CID: 122496916
• Molecular Formula: C18H18F2N4O3
• Molecular Weight: 376.36 g/mol
• Exact Mass: 376.13
• IUPAC Name: 2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
• SMILES: Cc1ncnc2c1ccn2C1OC(C(N)c2ccc(F)c(F)c2)C(O)C1O
• InChI: InChI=1S/C18H18F2N4O3/c1-8-10-4-5-24(17(10)23-7-22-8)18-15(26)14(25)16(27-18)13(21)9-2-3-11(19)12(20)6-9/h2-7,13-16,18,25-26H,21H2,1H3
• InChIKey: CATWWGFETIUKQV-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 106.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.36
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The IUPAC name of 2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol (CID 122496916) is 2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol.

What is the SMILES notation for 2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The canonical SMILES for 2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is Cc1ncnc2c1ccn2C1OC(C(N)c2ccc(F)c(F)c2)C(O)C1O.

What is the InChIKey of 2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

The InChIKey is CATWWGFETIUKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O3/c1-8-10-4-5-24(17(10)23-7-22-8)18-15(26)14(25)16(27-18)13(21)9-2-3-11(19)12(20)6-9/h2-7,13-16,18,25-26H,21H2,1H3.

What are the key properties of 2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol?

2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol has a molecular weight of 376.36 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[amino-(3,4-difluorophenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol is sourced from PubChem (CID 122496916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).