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

C22H24F2N8 — CID 156846826

IUPAC6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine
SMILESCN1CCC(n2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncc(C4CC4)nc32)CC1
InChIInChI=1S/C22H24F2N8/c1-31-8-6-13(7-9-31)32-22-20(25-10-16(28-22)12-2-3-12)21(30-32)26-11-17-27-15-5-4-14(23)18(24)19(15)29-17/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,26,30)(H,27,29)
InChIKeyCZLAEMHDAYEHQP-UHFFFAOYSA-N
MW438.49 g/mol
LogP3.74
Rot. Bonds5

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

6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine (PubChem CID 156846826) has the molecular formula C22H24F2N8 and a molecular weight of 438.49 g/mol. Its IUPAC name is 6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine.

Molecular Properties

Compound Name6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine
PubChem CID156846826
Molecular FormulaC22H24F2N8
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Name6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine
SMILESCN1CCC(n2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncc(C4CC4)nc32)CC1
InChIInChI=1S/C22H24F2N8/c1-31-8-6-13(7-9-31)32-22-20(25-10-16(28-22)12-2-3-12)21(30-32)26-11-17-27-15-5-4-14(23)18(24)19(15)29-17/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,26,30)(H,27,29)
InChIKeyCZLAEMHDAYEHQP-UHFFFAOYSA-N
XLogP3.74
TPSA87.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)pyrazolo[3,4-b]pyrazin-3-amine
CID 156846842
N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-piperidin-4-ylpyrazolo[3,4-b]pyrazin-3-amine
CID 156846880
N-(1H-benzimidazol-2-ylmethyl)-6-cyclopropyl-1-(oxolan-3-yl)pyrazolo[3,4-b]pyrazin-3-amine
CID 156846867
7-bromo-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 156846788
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine
CID 146254109
2-(cyclopropylmethyl)-4,5-difluoro-1H-benzimidazole
CID 112556693
5-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-4-fluoro-1H-pyrazole-3-carboxamide
CID 166280144
9-[2-(3-chlorophenyl)ethyl]-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine
CID 78333458
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-[2-[4-(dimethylamino)phenyl]ethyl]-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
CID 78333467
1-(4,5-difluoro-1H-benzimidazol-2-yl)-2-methylpropan-2-amine
CID 83857791
4,5-difluoro-2-(piperazin-1-ylmethyl)-1H-benzimidazole
CID 112556569

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine?
The IUPAC name of 6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine (CID 156846826) is 6-cyclopropyl-N-[(4,5-difluoro-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-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine?
The canonical SMILES for 6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine is CN1CCC(n2nc(NCc3nc4c(F)c(F)ccc4[nH]3)c3ncc(C4CC4)nc32)CC1.
What is the InChIKey of 6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine?
The InChIKey is CZLAEMHDAYEHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N8/c1-31-8-6-13(7-9-31)32-22-20(25-10-16(28-22)12-2-3-12)21(30-32)26-11-17-27-15-5-4-14(23)18(24)19(15)29-17/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,26,30)(H,27,29).
What are the key properties of 6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine?
6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine has a molecular weight of 438.49 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyrazin-3-amine is sourced from PubChem (CID 156846826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).