2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one

C17H18F3N7O2 — CID 71061738

IUPAC2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one
SMILESO=c1[nH]cccc1Nc1ncc2[nH]c(=O)n([C@H]3CCCN(CC(F)(F)F)C3)c2n1
InChIInChI=1S/C17H18F3N7O2/c18-17(19,20)9-26-6-2-3-10(8-26)27-13-12(24-16(27)29)7-22-15(25-13)23-11-4-1-5-21-14(11)28/h1,4-5,7,10H,2-3,6,8-9H2,(H,21,28)(H,24,29)(H,22,23,25)/t10-/m0/s1
InChIKeyOHIYYSUCULISLM-JTQLQIEISA-N
MW409.37 g/mol
LogP1.75
Rot. Bonds4

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

2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one (PubChem CID 71061738) has the molecular formula C17H18F3N7O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one.

Molecular Properties

Compound Name2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one
PubChem CID71061738
Molecular FormulaC17H18F3N7O2
Molecular Weight409.37 g/mol
Exact Mass409.15
IUPAC Name2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one
SMILESO=c1[nH]cccc1Nc1ncc2[nH]c(=O)n([C@H]3CCCN(CC(F)(F)F)C3)c2n1
InChIInChI=1S/C17H18F3N7O2/c18-17(19,20)9-26-6-2-3-10(8-26)27-13-12(24-16(27)29)7-22-15(25-13)23-11-4-1-5-21-14(11)28/h1,4-5,7,10H,2-3,6,8-9H2,(H,21,28)(H,24,29)(H,22,23,25)/t10-/m0/s1
InChIKeyOHIYYSUCULISLM-JTQLQIEISA-N
XLogP1.75
TPSA111.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one?
The IUPAC name of 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one (CID 71061738) is 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one.
What is the SMILES notation for 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one?
The canonical SMILES for 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one is O=c1[nH]cccc1Nc1ncc2[nH]c(=O)n([C@H]3CCCN(CC(F)(F)F)C3)c2n1.
What is the InChIKey of 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one?
The InChIKey is OHIYYSUCULISLM-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18F3N7O2/c18-17(19,20)9-26-6-2-3-10(8-26)27-13-12(24-16(27)29)7-22-15(25-13)23-11-4-1-5-21-14(11)28/h1,4-5,7,10H,2-3,6,8-9H2,(H,21,28)(H,24,29)(H,22,23,25)/t10-/m0/s1.
What are the key properties of 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one?
2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one has a molecular weight of 409.37 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-oxo-1H-pyridin-3-yl)amino]-9-[(3S)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-7H-purin-8-one is sourced from PubChem (CID 71061738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).