6-cyclopropyl-N-[(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine

C23H27FN8 — CID 156846901

IUPAC6-cyclopropyl-N-[(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine
SMILESCc1c(F)ccc2[nH]c(CNc3nn(C4CCN(C)CC4)c4nc(C5CC5)cnc34)nc12
InChIInChI=1S/C23H27FN8/c1-13-16(24)5-6-17-20(13)29-19(27-17)12-26-22-21-23(28-18(11-25-21)14-3-4-14)32(30-22)15-7-9-31(2)10-8-15/h5-6,11,14-15H,3-4,7-10,12H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyXECSZAKFVLUIGL-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.91
Rot. Bonds5

About 6-cyclopropyl-N-[(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine

6-cyclopropyl-N-[(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine (PubChem CID 156846901) has the molecular formula C23H27FN8 and a molecular weight of 434.52 g/mol. Its IUPAC name is 6-cyclopropyl-N-[(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine.

Molecular Properties

Compound Name6-cyclopropyl-N-[(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine
PubChem CID156846901
Molecular FormulaC23H27FN8
Molecular Weight434.52 g/mol
Exact Mass434.23
IUPAC Name6-cyclopropyl-N-[(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine
SMILESCc1c(F)ccc2[nH]c(CNc3nn(C4CCN(C)CC4)c4nc(C5CC5)cnc34)nc12
InChIInChI=1S/C23H27FN8/c1-13-16(24)5-6-17-20(13)29-19(27-17)12-26-22-21-23(28-18(11-25-21)14-3-4-14)32(30-22)15-7-9-31(2)10-8-15/h5-6,11,14-15H,3-4,7-10,12H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyXECSZAKFVLUIGL-UHFFFAOYSA-N
XLogP3.91
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine?
The IUPAC name of 6-cyclopropyl-N-[(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine (CID 156846901) is 6-cyclopropyl-N-[(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine.
What is the SMILES notation for 6-cyclopropyl-N-[(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine?
The canonical SMILES for 6-cyclopropyl-N-[(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine is Cc1c(F)ccc2[nH]c(CNc3nn(C4CCN(C)CC4)c4nc(C5CC5)cnc34)nc12.
What is the InChIKey of 6-cyclopropyl-N-[(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine?
The InChIKey is XECSZAKFVLUIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8/c1-13-16(24)5-6-17-20(13)29-19(27-17)12-26-22-21-23(28-18(11-25-21)14-3-4-14)32(30-22)15-7-9-31(2)10-8-15/h5-6,11,14-15H,3-4,7-10,12H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of 6-cyclopropyl-N-[(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine?
6-cyclopropyl-N-[(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine has a molecular weight of 434.52 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[(5-fluoro-4-methyl-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine is sourced from PubChem (CID 156846901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).