4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

C26H21F3N8O3 — CID 135312028

IUPAC4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4ccc(C(F)(F)F)cn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H21F3N8O3/c1-2-3-20(38)35-11-10-18(13-35)37-23-21(22(30)32-14-33-23)36(25(37)40)17-7-4-15(5-8-17)24(39)34-19-9-6-16(12-31-19)26(27,28)29/h4-9,12,14,18H,10-11,13H2,1H3,(H2,30,32,33)(H,31,34,39)/t18-/m1/s1
InChIKeyAPEQAVAOFCMXFF-GOSISDBHSA-N
MW550.50 g/mol
LogP2.63
Rot. Bonds4

About 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 135312028) has the molecular formula C26H21F3N8O3 and a molecular weight of 550.50 g/mol. Its IUPAC name is 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID135312028
Molecular FormulaC26H21F3N8O3
Molecular Weight550.50 g/mol
Exact Mass550.17
IUPAC Name4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4ccc(C(F)(F)F)cn4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H21F3N8O3/c1-2-3-20(38)35-11-10-18(13-35)37-23-21(22(30)32-14-33-23)36(25(37)40)17-7-4-15(5-8-17)24(39)34-19-9-6-16(12-31-19)26(27,28)29/h4-9,12,14,18H,10-11,13H2,1H3,(H2,30,32,33)(H,31,34,39)/t18-/m1/s1
InChIKeyAPEQAVAOFCMXFF-GOSISDBHSA-N
XLogP2.63
TPSA141.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.50
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 135312028) is 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(C(=O)Nc4ccc(C(F)(F)F)cn4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is APEQAVAOFCMXFF-GOSISDBHSA-N. The full InChI is InChI=1S/C26H21F3N8O3/c1-2-3-20(38)35-11-10-18(13-35)37-23-21(22(30)32-14-33-23)36(25(37)40)17-7-4-15(5-8-17)24(39)34-19-9-6-16(12-31-19)26(27,28)29/h4-9,12,14,18H,10-11,13H2,1H3,(H2,30,32,33)(H,31,34,39)/t18-/m1/s1.
What are the key properties of 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 550.50 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 135312028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).