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

C21H21F2N7O — CID 156846842

IUPAC6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)pyrazolo[3,4-b]pyrazin-3-amine
SMILESFc1ccc2[nH]c(CNc3nn(C4CCOCC4)c4nc(C5CC5)cnc34)nc2c1F
InChIInChI=1S/C21H21F2N7O/c22-13-3-4-14-18(17(13)23)28-16(26-14)10-25-20-19-21(27-15(9-24-19)11-1-2-11)30(29-20)12-5-7-31-8-6-12/h3-4,9,11-12H,1-2,5-8,10H2,(H,25,29)(H,26,28)
InChIKeyGXSFSYFWSQEYEK-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.82
Rot. Bonds5

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

6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)pyrazolo[3,4-b]pyrazin-3-amine (PubChem CID 156846842) has the molecular formula C21H21F2N7O and a molecular weight of 425.44 g/mol. Its IUPAC name is 6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)pyrazolo[3,4-b]pyrazin-3-amine.

Molecular Properties

Compound Name6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)pyrazolo[3,4-b]pyrazin-3-amine
PubChem CID156846842
Molecular FormulaC21H21F2N7O
Molecular Weight425.44 g/mol
Exact Mass425.18
IUPAC Name6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)pyrazolo[3,4-b]pyrazin-3-amine
SMILESFc1ccc2[nH]c(CNc3nn(C4CCOCC4)c4nc(C5CC5)cnc34)nc2c1F
InChIInChI=1S/C21H21F2N7O/c22-13-3-4-14-18(17(13)23)28-16(26-14)10-25-20-19-21(27-15(9-24-19)11-1-2-11)30(29-20)12-5-7-31-8-6-12/h3-4,9,11-12H,1-2,5-8,10H2,(H,25,29)(H,26,28)
InChIKeyGXSFSYFWSQEYEK-UHFFFAOYSA-N
XLogP3.82
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-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-(oxan-4-yl)pyrazolo[3,4-b]pyrazin-3-amine (CID 156846842) is 6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-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-(oxan-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-(oxan-4-yl)pyrazolo[3,4-b]pyrazin-3-amine is Fc1ccc2[nH]c(CNc3nn(C4CCOCC4)c4nc(C5CC5)cnc34)nc2c1F.
What is the InChIKey of 6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)pyrazolo[3,4-b]pyrazin-3-amine?
The InChIKey is GXSFSYFWSQEYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7O/c22-13-3-4-14-18(17(13)23)28-16(26-14)10-25-20-19-21(27-15(9-24-19)11-1-2-11)30(29-20)12-5-7-31-8-6-12/h3-4,9,11-12H,1-2,5-8,10H2,(H,25,29)(H,26,28).
What are the key properties of 6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)pyrazolo[3,4-b]pyrazin-3-amine?
6-cyclopropyl-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)pyrazolo[3,4-b]pyrazin-3-amine has a molecular weight of 425.44 g/mol, XLogP of 3.82, 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-(oxan-4-yl)pyrazolo[3,4-b]pyrazin-3-amine is sourced from PubChem (CID 156846842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).