2-[[3-[2-(3-fluorophenoxy)-6-oxo-1-propyl-7H-purin-8-yl]-1-adamantyl]amino]-1,3-thiazole-4-carboxylic acid

C28H29FN6O4S — CID 87303666

IUPAC2-[[3-[2-(3-fluorophenoxy)-6-oxo-1-propyl-7H-purin-8-yl]-1-adamantyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCCCn1c(Oc2cccc(F)c2)nc2nc(C34CC5CC(CC(Nc6nc(C(=O)O)cs6)(C5)C3)C4)[nH]c2c1=O
InChIInChI=1S/C28H29FN6O4S/c1-2-6-35-22(36)20-21(33-26(35)39-18-5-3-4-17(29)8-18)32-24(31-20)27-9-15-7-16(10-27)12-28(11-15,14-27)34-25-30-19(13-40-25)23(37)38/h3-5,8,13,15-16H,2,6-7,9-12,14H2,1H3,(H,30,34)(H,31,32)(H,37,38)
InChIKeyXPRWGTOCDXBFSD-UHFFFAOYSA-N
MW564.64 g/mol
LogP5.32
Rot. Bonds8

About 2-[[3-[2-(3-fluorophenoxy)-6-oxo-1-propyl-7H-purin-8-yl]-1-adamantyl]amino]-1,3-thiazole-4-carboxylic acid

2-[[3-[2-(3-fluorophenoxy)-6-oxo-1-propyl-7H-purin-8-yl]-1-adamantyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 87303666) has the molecular formula C28H29FN6O4S and a molecular weight of 564.64 g/mol. Its IUPAC name is 2-[[3-[2-(3-fluorophenoxy)-6-oxo-1-propyl-7H-purin-8-yl]-1-adamantyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-[2-(3-fluorophenoxy)-6-oxo-1-propyl-7H-purin-8-yl]-1-adamantyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID87303666
Molecular FormulaC28H29FN6O4S
Molecular Weight564.64 g/mol
Exact Mass564.20
IUPAC Name2-[[3-[2-(3-fluorophenoxy)-6-oxo-1-propyl-7H-purin-8-yl]-1-adamantyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCCCn1c(Oc2cccc(F)c2)nc2nc(C34CC5CC(CC(Nc6nc(C(=O)O)cs6)(C5)C3)C4)[nH]c2c1=O
InChIInChI=1S/C28H29FN6O4S/c1-2-6-35-22(36)20-21(33-26(35)39-18-5-3-4-17(29)8-18)32-24(31-20)27-9-15-7-16(10-27)12-28(11-15,14-27)34-25-30-19(13-40-25)23(37)38/h3-5,8,13,15-16H,2,6-7,9-12,14H2,1H3,(H,30,34)(H,31,32)(H,37,38)
InChIKeyXPRWGTOCDXBFSD-UHFFFAOYSA-N
XLogP5.32
TPSA135.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(3-fluorophenoxy)-6-oxo-1-propyl-7H-purin-8-yl]-1-adamantyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-[2-(3-fluorophenoxy)-6-oxo-1-propyl-7H-purin-8-yl]-1-adamantyl]amino]-1,3-thiazole-4-carboxylic acid (CID 87303666) is 2-[[3-[2-(3-fluorophenoxy)-6-oxo-1-propyl-7H-purin-8-yl]-1-adamantyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-[2-(3-fluorophenoxy)-6-oxo-1-propyl-7H-purin-8-yl]-1-adamantyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-[2-(3-fluorophenoxy)-6-oxo-1-propyl-7H-purin-8-yl]-1-adamantyl]amino]-1,3-thiazole-4-carboxylic acid is CCCn1c(Oc2cccc(F)c2)nc2nc(C34CC5CC(CC(Nc6nc(C(=O)O)cs6)(C5)C3)C4)[nH]c2c1=O.
What is the InChIKey of 2-[[3-[2-(3-fluorophenoxy)-6-oxo-1-propyl-7H-purin-8-yl]-1-adamantyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XPRWGTOCDXBFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O4S/c1-2-6-35-22(36)20-21(33-26(35)39-18-5-3-4-17(29)8-18)32-24(31-20)27-9-15-7-16(10-27)12-28(11-15,14-27)34-25-30-19(13-40-25)23(37)38/h3-5,8,13,15-16H,2,6-7,9-12,14H2,1H3,(H,30,34)(H,31,32)(H,37,38).
What are the key properties of 2-[[3-[2-(3-fluorophenoxy)-6-oxo-1-propyl-7H-purin-8-yl]-1-adamantyl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[3-[2-(3-fluorophenoxy)-6-oxo-1-propyl-7H-purin-8-yl]-1-adamantyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 564.64 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(3-fluorophenoxy)-6-oxo-1-propyl-7H-purin-8-yl]-1-adamantyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87303666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).