2-[3-[2-(3-fluorophenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide

C25H18F2N6O2S2 — CID 146269109

IUPAC2-[3-[2-(3-fluorophenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nc2nccnc2c(=O)n1CCc1cccc(F)c1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C25H18F2N6O2S2/c26-17-6-4-16(5-7-17)19-13-36-24(30-19)31-20(34)14-37-25-32-22-21(28-9-10-29-22)23(35)33(25)11-8-15-2-1-3-18(27)12-15/h1-7,9-10,12-13H,8,11,14H2,(H,30,31,34)
InChIKeyPAJKOLWRTOMEJJ-UHFFFAOYSA-N
MW536.59 g/mol
LogP4.56
Rot. Bonds8

About 2-[3-[2-(3-fluorophenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide

2-[3-[2-(3-fluorophenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 146269109) has the molecular formula C25H18F2N6O2S2 and a molecular weight of 536.59 g/mol. Its IUPAC name is 2-[3-[2-(3-fluorophenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-[2-(3-fluorophenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID146269109
Molecular FormulaC25H18F2N6O2S2
Molecular Weight536.59 g/mol
Exact Mass536.09
IUPAC Name2-[3-[2-(3-fluorophenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide
SMILESO=C(CSc1nc2nccnc2c(=O)n1CCc1cccc(F)c1)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C25H18F2N6O2S2/c26-17-6-4-16(5-7-17)19-13-36-24(30-19)31-20(34)14-37-25-32-22-21(28-9-10-29-22)23(35)33(25)11-8-15-2-1-3-18(27)12-15/h1-7,9-10,12-13H,8,11,14H2,(H,30,31,34)
InChIKeyPAJKOLWRTOMEJJ-UHFFFAOYSA-N
XLogP4.56
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-fluorophenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[3-[2-(3-fluorophenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide (CID 146269109) is 2-[3-[2-(3-fluorophenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[3-[2-(3-fluorophenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[3-[2-(3-fluorophenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is O=C(CSc1nc2nccnc2c(=O)n1CCc1cccc(F)c1)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2-[3-[2-(3-fluorophenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is PAJKOLWRTOMEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6O2S2/c26-17-6-4-16(5-7-17)19-13-36-24(30-19)31-20(34)14-37-25-32-22-21(28-9-10-29-22)23(35)33(25)11-8-15-2-1-3-18(27)12-15/h1-7,9-10,12-13H,8,11,14H2,(H,30,31,34).
What are the key properties of 2-[3-[2-(3-fluorophenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide?
2-[3-[2-(3-fluorophenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 536.59 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-fluorophenyl)ethyl]-4-oxopteridin-2-yl]sulfanyl-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 146269109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).