4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

C22H19F3N8O2 — CID 135312134

IUPAC4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1ncnc2c1n(-c1ccc(C(=O)Nc3ccc(C(F)(F)F)cn3)cc1)c(=O)n2C1CCNC1
InChIInChI=1S/C22H19F3N8O2/c23-22(24,25)13-3-6-16(28-9-13)31-20(34)12-1-4-14(5-2-12)32-17-18(26)29-11-30-19(17)33(21(32)35)15-7-8-27-10-15/h1-6,9,11,15,27H,7-8,10H2,(H2,26,29,30)(H,28,31,34)
InChIKeyOPMCEIMVTIHKAP-UHFFFAOYSA-N
MW484.44 g/mol
LogP2.36
Rot. Bonds4

About 4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 135312134) has the molecular formula C22H19F3N8O2 and a molecular weight of 484.44 g/mol. Its IUPAC name is 4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID135312134
Molecular FormulaC22H19F3N8O2
Molecular Weight484.44 g/mol
Exact Mass484.16
IUPAC Name4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1ncnc2c1n(-c1ccc(C(=O)Nc3ccc(C(F)(F)F)cn3)cc1)c(=O)n2C1CCNC1
InChIInChI=1S/C22H19F3N8O2/c23-22(24,25)13-3-6-16(28-9-13)31-20(34)12-1-4-14(5-2-12)32-17-18(26)29-11-30-19(17)33(21(32)35)15-7-8-27-10-15/h1-6,9,11,15,27H,7-8,10H2,(H2,26,29,30)(H,28,31,34)
InChIKeyOPMCEIMVTIHKAP-UHFFFAOYSA-N
XLogP2.36
TPSA132.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 135312134) is 4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1ncnc2c1n(-c1ccc(C(=O)Nc3ccc(C(F)(F)F)cn3)cc1)c(=O)n2C1CCNC1.
What is the InChIKey of 4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is OPMCEIMVTIHKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N8O2/c23-22(24,25)13-3-6-16(28-9-13)31-20(34)12-1-4-14(5-2-12)32-17-18(26)29-11-30-19(17)33(21(32)35)15-7-8-27-10-15/h1-6,9,11,15,27H,7-8,10H2,(H2,26,29,30)(H,28,31,34).
What are the key properties of 4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 484.44 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-8-oxo-9-pyrrolidin-3-ylpurin-7-yl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 135312134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).