9-(3,3-difluoropiperidin-4-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one

C15H15F2N7O2 — CID 71062080

IUPAC9-(3,3-difluoropiperidin-4-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
SMILESO=c1[nH]cccc1Nc1ncc2[nH]c(=O)n(C3CCNCC3(F)F)c2n1
InChIInChI=1S/C15H15F2N7O2/c16-15(17)7-18-5-3-10(15)24-11-9(22-14(24)26)6-20-13(23-11)21-8-2-1-4-19-12(8)25/h1-2,4,6,10,18H,3,5,7H2,(H,19,25)(H,22,26)(H,20,21,23)
InChIKeyVLVFZTUFNGPTRS-UHFFFAOYSA-N
MW363.33 g/mol
LogP0.72
Rot. Bonds3

About 9-(3,3-difluoropiperidin-4-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one

9-(3,3-difluoropiperidin-4-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one (PubChem CID 71062080) has the molecular formula C15H15F2N7O2 and a molecular weight of 363.33 g/mol. Its IUPAC name is 9-(3,3-difluoropiperidin-4-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one.

Molecular Properties

Compound Name9-(3,3-difluoropiperidin-4-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
PubChem CID71062080
Molecular FormulaC15H15F2N7O2
Molecular Weight363.33 g/mol
Exact Mass363.13
IUPAC Name9-(3,3-difluoropiperidin-4-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one
SMILESO=c1[nH]cccc1Nc1ncc2[nH]c(=O)n(C3CCNCC3(F)F)c2n1
InChIInChI=1S/C15H15F2N7O2/c16-15(17)7-18-5-3-10(15)24-11-9(22-14(24)26)6-20-13(23-11)21-8-2-1-4-19-12(8)25/h1-2,4,6,10,18H,3,5,7H2,(H,19,25)(H,22,26)(H,20,21,23)
InChIKeyVLVFZTUFNGPTRS-UHFFFAOYSA-N
XLogP0.72
TPSA120.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(3,3-difluoropiperidin-4-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The IUPAC name of 9-(3,3-difluoropiperidin-4-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one (CID 71062080) is 9-(3,3-difluoropiperidin-4-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one.
What is the SMILES notation for 9-(3,3-difluoropiperidin-4-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The canonical SMILES for 9-(3,3-difluoropiperidin-4-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one is O=c1[nH]cccc1Nc1ncc2[nH]c(=O)n(C3CCNCC3(F)F)c2n1.
What is the InChIKey of 9-(3,3-difluoropiperidin-4-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
The InChIKey is VLVFZTUFNGPTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N7O2/c16-15(17)7-18-5-3-10(15)24-11-9(22-14(24)26)6-20-13(23-11)21-8-2-1-4-19-12(8)25/h1-2,4,6,10,18H,3,5,7H2,(H,19,25)(H,22,26)(H,20,21,23).
What are the key properties of 9-(3,3-difluoropiperidin-4-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one?
9-(3,3-difluoropiperidin-4-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one has a molecular weight of 363.33 g/mol, XLogP of 0.72, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3-difluoropiperidin-4-yl)-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-8-one is sourced from PubChem (CID 71062080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).