5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile

C22H19FN8S — CID 67499705

IUPAC5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
SMILESCC[C@@H]1c2nncn2-c2cnc(-c3sc(C#N)nc3-c3ccc(F)cc3)nc2N1C(C)C
InChIInChI=1S/C22H19FN8S/c1-4-15-22-29-26-11-30(22)16-10-25-20(28-21(16)31(15)12(2)3)19-18(27-17(9-24)32-19)13-5-7-14(23)8-6-13/h5-8,10-12,15H,4H2,1-3H3/t15-/m1/s1
InChIKeyPQWUUJHFGGSIPV-OAHLLOKOSA-N
MW446.52 g/mol
LogP4.54
Rot. Bonds4

About 5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile

5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile (PubChem CID 67499705) has the molecular formula C22H19FN8S and a molecular weight of 446.52 g/mol. Its IUPAC name is 5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile.

Molecular Properties

Compound Name5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
PubChem CID67499705
Molecular FormulaC22H19FN8S
Molecular Weight446.52 g/mol
Exact Mass446.14
IUPAC Name5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
SMILESCC[C@@H]1c2nncn2-c2cnc(-c3sc(C#N)nc3-c3ccc(F)cc3)nc2N1C(C)C
InChIInChI=1S/C22H19FN8S/c1-4-15-22-29-26-11-30(22)16-10-25-20(28-21(16)31(15)12(2)3)19-18(27-17(9-24)32-19)13-5-7-14(23)8-6-13/h5-8,10-12,15H,4H2,1-3H3/t15-/m1/s1
InChIKeyPQWUUJHFGGSIPV-OAHLLOKOSA-N
XLogP4.54
TPSA96.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile?
The IUPAC name of 5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile (CID 67499705) is 5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile.
What is the SMILES notation for 5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile?
The canonical SMILES for 5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile is CC[C@@H]1c2nncn2-c2cnc(-c3sc(C#N)nc3-c3ccc(F)cc3)nc2N1C(C)C.
What is the InChIKey of 5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile?
The InChIKey is PQWUUJHFGGSIPV-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H19FN8S/c1-4-15-22-29-26-11-30(22)16-10-25-20(28-21(16)31(15)12(2)3)19-18(27-17(9-24)32-19)13-5-7-14(23)8-6-13/h5-8,10-12,15H,4H2,1-3H3/t15-/m1/s1.
What are the key properties of 5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile?
5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile has a molecular weight of 446.52 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 67499705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).