5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile

C22H21FN6OS — CID 67252236

IUPAC5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
SMILESCCC1C(=O)N(C)c2cnc(-c3sc(C#N)nc3-c3ccc(F)cc3)nc2N1C(C)C
InChIInChI=1S/C22H21FN6OS/c1-5-15-22(30)28(4)16-11-25-20(27-21(16)29(15)12(2)3)19-18(26-17(10-24)31-19)13-6-8-14(23)9-7-13/h6-9,11-12,15H,5H2,1-4H3
InChIKeyAKSMMJSIVBTDCV-UHFFFAOYSA-N
MW436.52 g/mol
LogP4.25
Rot. Bonds4

About 5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile

5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile (PubChem CID 67252236) has the molecular formula C22H21FN6OS and a molecular weight of 436.52 g/mol. Its IUPAC name is 5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile.

Molecular Properties

Compound Name5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
PubChem CID67252236
Molecular FormulaC22H21FN6OS
Molecular Weight436.52 g/mol
Exact Mass436.15
IUPAC Name5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
SMILESCCC1C(=O)N(C)c2cnc(-c3sc(C#N)nc3-c3ccc(F)cc3)nc2N1C(C)C
InChIInChI=1S/C22H21FN6OS/c1-5-15-22(30)28(4)16-11-25-20(27-21(16)29(15)12(2)3)19-18(26-17(10-24)31-19)13-6-8-14(23)9-7-13/h6-9,11-12,15H,5H2,1-4H3
InChIKeyAKSMMJSIVBTDCV-UHFFFAOYSA-N
XLogP4.25
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile?
The IUPAC name of 5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile (CID 67252236) is 5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile.
What is the SMILES notation for 5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile?
The canonical SMILES for 5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile is CCC1C(=O)N(C)c2cnc(-c3sc(C#N)nc3-c3ccc(F)cc3)nc2N1C(C)C.
What is the InChIKey of 5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile?
The InChIKey is AKSMMJSIVBTDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6OS/c1-5-15-22(30)28(4)16-11-25-20(27-21(16)29(15)12(2)3)19-18(26-17(10-24)31-19)13-6-8-14(23)9-7-13/h6-9,11-12,15H,5H2,1-4H3.
What are the key properties of 5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile?
5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile has a molecular weight of 436.52 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 67252236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).