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

C23H18F3N9O2 — CID 118861525

IUPAC4-[6-amino-9-(1-cyanopyrrolidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESN#CN1CCC(n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H18F3N9O2/c24-23(25,26)14-5-7-29-17(9-14)32-21(36)13-1-3-15(4-2-13)34-18-19(28)30-12-31-20(18)35(22(34)37)16-6-8-33(10-16)11-27/h1-5,7,9,12,16H,6,8,10H2,(H2,28,30,31)(H,29,32,36)
InChIKeyKEDBXOLEZQITIN-UHFFFAOYSA-N
MW509.45 g/mol
LogP2.56
Rot. Bonds4

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

4-[6-amino-9-(1-cyanopyrrolidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 118861525) has the molecular formula C23H18F3N9O2 and a molecular weight of 509.45 g/mol. Its IUPAC name is 4-[6-amino-9-(1-cyanopyrrolidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[6-amino-9-(1-cyanopyrrolidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID118861525
Molecular FormulaC23H18F3N9O2
Molecular Weight509.45 g/mol
Exact Mass509.15
IUPAC Name4-[6-amino-9-(1-cyanopyrrolidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESN#CN1CCC(n2c(=O)n(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C23H18F3N9O2/c24-23(25,26)14-5-7-29-17(9-14)32-21(36)13-1-3-15(4-2-13)34-18-19(28)30-12-31-20(18)35(22(34)37)16-6-8-33(10-16)11-27/h1-5,7,9,12,16H,6,8,10H2,(H2,28,30,31)(H,29,32,36)
InChIKeyKEDBXOLEZQITIN-UHFFFAOYSA-N
XLogP2.56
TPSA147.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.45
LogP ≤ 52.56
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-cyanopyrrolidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[6-amino-9-(1-cyanopyrrolidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 118861525) is 4-[6-amino-9-(1-cyanopyrrolidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[6-amino-9-(1-cyanopyrrolidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[6-amino-9-(1-cyanopyrrolidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is N#CN1CCC(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-cyanopyrrolidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is KEDBXOLEZQITIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N9O2/c24-23(25,26)14-5-7-29-17(9-14)32-21(36)13-1-3-15(4-2-13)34-18-19(28)30-12-31-20(18)35(22(34)37)16-6-8-33(10-16)11-27/h1-5,7,9,12,16H,6,8,10H2,(H2,28,30,31)(H,29,32,36).
What are the key properties of 4-[6-amino-9-(1-cyanopyrrolidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[6-amino-9-(1-cyanopyrrolidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 509.45 g/mol, XLogP of 2.56, 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-cyanopyrrolidin-3-yl)-8-oxopurin-7-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 118861525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).