4-[6-amino-9-(1-cyanopiperidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C24H20F3N9O2 — CID 118861441

IUPAC4-[6-amino-9-(1-cyanopiperidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESN#CN1CCCC(n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H20F3N9O2/c25-24(26,27)15-7-8-30-18(10-15)33-22(37)14-3-5-16(6-4-14)35-19-20(29)31-13-32-21(19)36(23(35)38)17-2-1-9-34(11-17)12-28/h3-8,10,13,17H,1-2,9,11H2,(H2,29,31,32)(H,30,33,37)
InChIKeyFEMALQDWXFTPON-UHFFFAOYSA-N
MW523.48 g/mol
LogP2.95
Rot. Bonds4

About 4-[6-amino-9-(1-cyanopiperidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[6-amino-9-(1-cyanopiperidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118861441) has the molecular formula C24H20F3N9O2 and a molecular weight of 523.48 g/mol. Its IUPAC name is 4-[6-amino-9-(1-cyanopiperidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[6-amino-9-(1-cyanopiperidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118861441
Molecular FormulaC24H20F3N9O2
Molecular Weight523.48 g/mol
Exact Mass523.17
IUPAC Name4-[6-amino-9-(1-cyanopiperidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESN#CN1CCCC(n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C24H20F3N9O2/c25-24(26,27)15-7-8-30-18(10-15)33-22(37)14-3-5-16(6-4-14)35-19-20(29)31-13-32-21(19)36(23(35)38)17-2-1-9-34(11-17)12-28/h3-8,10,13,17H,1-2,9,11H2,(H2,29,31,32)(H,30,33,37)
InChIKeyFEMALQDWXFTPON-UHFFFAOYSA-N
XLogP2.95
TPSA147.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-(1-cyanopiperidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[6-amino-9-(1-cyanopiperidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118861441) is 4-[6-amino-9-(1-cyanopiperidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[6-amino-9-(1-cyanopiperidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[6-amino-9-(1-cyanopiperidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is N#CN1CCCC(n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-[6-amino-9-(1-cyanopiperidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is FEMALQDWXFTPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N9O2/c25-24(26,27)15-7-8-30-18(10-15)33-22(37)14-3-5-16(6-4-14)35-19-20(29)31-13-32-21(19)36(23(35)38)17-2-1-9-34(11-17)12-28/h3-8,10,13,17H,1-2,9,11H2,(H2,29,31,32)(H,30,33,37).
What are the key properties of 4-[6-amino-9-(1-cyanopiperidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[6-amino-9-(1-cyanopiperidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 523.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-(1-cyanopiperidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118861441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).