4-(4,6-difluoro-1H-benzimidazol-2-yl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine

C17H16F2N8 — CID 59279278

IUPAC4-(4,6-difluoro-1H-benzimidazol-2-yl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine
SMILESNC1(c2nc3c(F)cc(F)cc3[nH]2)CCN(c2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C17H16F2N8/c18-9-5-11(19)13-12(6-9)24-16(25-13)17(20)1-3-27(4-2-17)15-10-7-23-26-14(10)21-8-22-15/h5-8H,1-4,20H2,(H,24,25)(H,21,22,23,26)
InChIKeyJODFJIIVFKXWIJ-UHFFFAOYSA-N
MW370.37 g/mol
LogP1.96
Rot. Bonds2

About 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine

4-(4,6-difluoro-1H-benzimidazol-2-yl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine (PubChem CID 59279278) has the molecular formula C17H16F2N8 and a molecular weight of 370.37 g/mol. Its IUPAC name is 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name4-(4,6-difluoro-1H-benzimidazol-2-yl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine
PubChem CID59279278
Molecular FormulaC17H16F2N8
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name4-(4,6-difluoro-1H-benzimidazol-2-yl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine
SMILESNC1(c2nc3c(F)cc(F)cc3[nH]2)CCN(c2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C17H16F2N8/c18-9-5-11(19)13-12(6-9)24-16(25-13)17(20)1-3-27(4-2-17)15-10-7-23-26-14(10)21-8-22-15/h5-8H,1-4,20H2,(H,24,25)(H,21,22,23,26)
InChIKeyJODFJIIVFKXWIJ-UHFFFAOYSA-N
XLogP1.96
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine (CID 59279278) is 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine is NC1(c2nc3c(F)cc(F)cc3[nH]2)CCN(c2ncnc3[nH]ncc23)CC1.
What is the InChIKey of 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine?
The InChIKey is JODFJIIVFKXWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N8/c18-9-5-11(19)13-12(6-9)24-16(25-13)17(20)1-3-27(4-2-17)15-10-7-23-26-14(10)21-8-22-15/h5-8H,1-4,20H2,(H,24,25)(H,21,22,23,26).
What are the key properties of 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine?
4-(4,6-difluoro-1H-benzimidazol-2-yl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine has a molecular weight of 370.37 g/mol, XLogP of 1.96, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-difluoro-1H-benzimidazol-2-yl)-1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 59279278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).