N-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide

C20H20FN7O — CID 44573281

IUPACN-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(-c2cc3nc(NC4CC4)c4ncn(C)c4n3n2)ccc1F
InChIInChI=1S/C20H20FN7O/c1-11(29)22-9-13-7-12(3-6-15(13)21)16-8-17-25-19(24-14-4-5-14)18-20(28(17)26-16)27(2)10-23-18/h3,6-8,10,14H,4-5,9H2,1-2H3,(H,22,29)(H,24,25)
InChIKeyVBGRSDHDLOPNMH-UHFFFAOYSA-N
MW393.43 g/mol
LogP2.63
Rot. Bonds5

About N-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide

N-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide (PubChem CID 44573281) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is N-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide
PubChem CID44573281
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC NameN-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide
SMILESCC(=O)NCc1cc(-c2cc3nc(NC4CC4)c4ncn(C)c4n3n2)ccc1F
InChIInChI=1S/C20H20FN7O/c1-11(29)22-9-13-7-12(3-6-15(13)21)16-8-17-25-19(24-14-4-5-14)18-20(28(17)26-16)27(2)10-23-18/h3,6-8,10,14H,4-5,9H2,1-2H3,(H,22,29)(H,24,25)
InChIKeyVBGRSDHDLOPNMH-UHFFFAOYSA-N
XLogP2.63
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide?
The IUPAC name of N-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide (CID 44573281) is N-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide.
What is the SMILES notation for N-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide?
The canonical SMILES for N-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide is CC(=O)NCc1cc(-c2cc3nc(NC4CC4)c4ncn(C)c4n3n2)ccc1F.
What is the InChIKey of N-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide?
The InChIKey is VBGRSDHDLOPNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O/c1-11(29)22-9-13-7-12(3-6-15(13)21)16-8-17-25-19(24-14-4-5-14)18-20(28(17)26-16)27(2)10-23-18/h3,6-8,10,14H,4-5,9H2,1-2H3,(H,22,29)(H,24,25).
What are the key properties of N-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide?
N-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide has a molecular weight of 393.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[4-(cyclopropylamino)-1-methylpyrazolo[5,1-b]purin-7-yl]-2-fluorophenyl]methyl]acetamide is sourced from PubChem (CID 44573281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).