9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one

C17H15F2N7O — CID 54767864

IUPAC9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3cnn4ccncc34)nc2n1C1CCC(F)(F)CC1
InChIInChI=1S/C17H15F2N7O/c18-17(19)3-1-10(2-4-17)26-15-12(23-16(26)27)8-21-14(24-15)11-7-22-25-6-5-20-9-13(11)25/h5-10H,1-4H2,(H,23,27)
InChIKeyWWZMSVRSIUTTGL-UHFFFAOYSA-N
MW371.35 g/mol
LogP2.58
Rot. Bonds2

About 9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one

9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one (PubChem CID 54767864) has the molecular formula C17H15F2N7O and a molecular weight of 371.35 g/mol. Its IUPAC name is 9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one.

Molecular Properties

Compound Name9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one
PubChem CID54767864
Molecular FormulaC17H15F2N7O
Molecular Weight371.35 g/mol
Exact Mass371.13
IUPAC Name9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one
SMILESO=c1[nH]c2cnc(-c3cnn4ccncc34)nc2n1C1CCC(F)(F)CC1
InChIInChI=1S/C17H15F2N7O/c18-17(19)3-1-10(2-4-17)26-15-12(23-16(26)27)8-21-14(24-15)11-7-22-25-6-5-20-9-13(11)25/h5-10H,1-4H2,(H,23,27)
InChIKeyWWZMSVRSIUTTGL-UHFFFAOYSA-N
XLogP2.58
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one?
The IUPAC name of 9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one (CID 54767864) is 9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one.
What is the SMILES notation for 9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one?
The canonical SMILES for 9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one is O=c1[nH]c2cnc(-c3cnn4ccncc34)nc2n1C1CCC(F)(F)CC1.
What is the InChIKey of 9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one?
The InChIKey is WWZMSVRSIUTTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N7O/c18-17(19)3-1-10(2-4-17)26-15-12(23-16(26)27)8-21-14(24-15)11-7-22-25-6-5-20-9-13(11)25/h5-10H,1-4H2,(H,23,27).
What are the key properties of 9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one?
9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one has a molecular weight of 371.35 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,4-difluorocyclohexyl)-2-pyrazolo[1,5-a]pyrazin-3-yl-7H-purin-8-one is sourced from PubChem (CID 54767864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).