5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole

C22H22FN7S — CID 123763031

IUPAC5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole
SMILESCC[C@@H]1c2nncn2-c2c(C)nc(-c3scnc3-c3ccc(F)cc3)nc2N1C(C)C
InChIInChI=1S/C22H22FN7S/c1-5-16-21-28-25-10-29(21)18-13(4)26-20(27-22(18)30(16)12(2)3)19-17(24-11-31-19)14-6-8-15(23)9-7-14/h6-12,16H,5H2,1-4H3/t16-/m1/s1
InChIKeyLCKJXVWCQLXKRT-MRXNPFEDSA-N
MW435.53 g/mol
LogP4.97
Rot. Bonds4

About 5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole

5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole (PubChem CID 123763031) has the molecular formula C22H22FN7S and a molecular weight of 435.53 g/mol. Its IUPAC name is 5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole
PubChem CID123763031
Molecular FormulaC22H22FN7S
Molecular Weight435.53 g/mol
Exact Mass435.16
IUPAC Name5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole
SMILESCC[C@@H]1c2nncn2-c2c(C)nc(-c3scnc3-c3ccc(F)cc3)nc2N1C(C)C
InChIInChI=1S/C22H22FN7S/c1-5-16-21-28-25-10-29(21)18-13(4)26-20(27-22(18)30(16)12(2)3)19-17(24-11-31-19)14-6-8-15(23)9-7-14/h6-12,16H,5H2,1-4H3/t16-/m1/s1
InChIKeyLCKJXVWCQLXKRT-MRXNPFEDSA-N
XLogP4.97
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-5-(4-fluorophenyl)-1,2-thiazole
CID 123416954
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
(4R)-4-ethyl-5-propan-2-yl-7-[4-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979585
5-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-4-(4-fluorophenyl)-1,3-thiazole-2-carbonitrile
CID 67499885
(4R)-5-cyclopentyl-4-ethyl-9-methyl-7-pyridin-4-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 123145572
4-[4-ethyl-7-[5-(4-fluorophenyl)-1,2-thiazol-4-yl]-4H-[1,2,4]triazolo[4,3-f]pteridin-5-yl]benzonitrile
CID 66979779
4-ethyl-7-(2-phenyl-4,5-dihydroimidazol-1-yl)-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979728
4-(4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-5-(1,3-thiazol-2-yl)-1,2-oxazole
CID 66979577
7-ethyl-5-methyl-8-propan-2-yl-2-[4-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]-7H-pteridin-6-one
CID 67260275
2-[1-(4-ethyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)imidazol-2-yl]-1,3-thiazole
CID 66979817
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
5-(cyclopropylmethyl)-4-ethyl-7-[2-(4-fluorophenyl)imidazol-1-yl]-4H-[1,2,4]triazolo[4,3-f]pteridine
CID 66979445

Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole?
The IUPAC name of 5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole (CID 123763031) is 5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole.
What is the SMILES notation for 5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole?
The canonical SMILES for 5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole is CC[C@@H]1c2nncn2-c2c(C)nc(-c3scnc3-c3ccc(F)cc3)nc2N1C(C)C.
What is the InChIKey of 5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole?
The InChIKey is LCKJXVWCQLXKRT-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22FN7S/c1-5-16-21-28-25-10-29(21)18-13(4)26-20(27-22(18)30(16)12(2)3)19-17(24-11-31-19)14-6-8-15(23)9-7-14/h6-12,16H,5H2,1-4H3/t16-/m1/s1.
What are the key properties of 5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole?
5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole has a molecular weight of 435.53 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-4-ethyl-9-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]-4-(4-fluorophenyl)-1,3-thiazole is sourced from PubChem (CID 123763031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).