2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide

C29H29FN6O2 — CID 23579509

IUPAC2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide
SMILESCCNC(=O)C(c1ccccc1)n1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIInChI=1S/C29H29FN6O2/c1-2-32-28(37)24(19-10-5-3-6-11-19)36-26(20-12-9-13-21(30)18-20)35-23-25(31)33-22(34-27(23)36)14-17-29(38)15-7-4-8-16-29/h3,5-6,9-13,18,24,38H,2,4,7-8,15-16H2,1H3,(H,32,37)(H2,31,33,34)
InChIKeyRPUHXOCTVLCHBT-UHFFFAOYSA-N
MW512.59 g/mol
LogP3.99
Rot. Bonds5

About 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide

2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide (PubChem CID 23579509) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide.

Molecular Properties

Compound Name2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide
PubChem CID23579509
Molecular FormulaC29H29FN6O2
Molecular Weight512.59 g/mol
Exact Mass512.23
IUPAC Name2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide
SMILESCCNC(=O)C(c1ccccc1)n1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIInChI=1S/C29H29FN6O2/c1-2-32-28(37)24(19-10-5-3-6-11-19)36-26(20-12-9-13-21(30)18-20)35-23-25(31)33-22(34-27(23)36)14-17-29(38)15-7-4-8-16-29/h3,5-6,9-13,18,24,38H,2,4,7-8,15-16H2,1H3,(H,32,37)(H2,31,33,34)
InChIKeyRPUHXOCTVLCHBT-UHFFFAOYSA-N
XLogP3.99
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide?
The IUPAC name of 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide (CID 23579509) is 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide.
What is the SMILES notation for 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide?
The canonical SMILES for 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide is CCNC(=O)C(c1ccccc1)n1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21.
What is the InChIKey of 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide?
The InChIKey is RPUHXOCTVLCHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-2-32-28(37)24(19-10-5-3-6-11-19)36-26(20-12-9-13-21(30)18-20)35-23-25(31)33-22(34-27(23)36)14-17-29(38)15-7-4-8-16-29/h3,5-6,9-13,18,24,38H,2,4,7-8,15-16H2,1H3,(H,32,37)(H2,31,33,34).
What are the key properties of 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide?
2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide has a molecular weight of 512.59 g/mol, XLogP of 3.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-8-(3-fluorophenyl)-2-[2-(1-hydroxycyclohexyl)ethynyl]purin-9-yl]-N-ethyl-2-phenylacetamide is sourced from PubChem (CID 23579509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).