(7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one

C22H25FN6O — CID 159750369

IUPAC(7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one
SMILESCCN1c2nc(CCc3cnn(Cc4ccc(F)cc4)c3)ncc2N(C)C(=O)[C@@H]1C
InChIInChI=1S/C22H25FN6O/c1-4-29-15(2)22(30)27(3)19-12-24-20(26-21(19)29)10-7-17-11-25-28(14-17)13-16-5-8-18(23)9-6-16/h5-6,8-9,11-12,14-15H,4,7,10,13H2,1-3H3/t15-/m0/s1
InChIKeyVITAZXXLZQUXPB-HNNXBMFYSA-N
MW408.48 g/mol
LogP2.84
Rot. Bonds6

About (7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one

(7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one (PubChem CID 159750369) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is (7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one
PubChem CID159750369
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name(7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one
SMILESCCN1c2nc(CCc3cnn(Cc4ccc(F)cc4)c3)ncc2N(C)C(=O)[C@@H]1C
InChIInChI=1S/C22H25FN6O/c1-4-29-15(2)22(30)27(3)19-12-24-20(26-21(19)29)10-7-17-11-25-28(14-17)13-16-5-8-18(23)9-6-16/h5-6,8-9,11-12,14-15H,4,7,10,13H2,1-3H3/t15-/m0/s1
InChIKeyVITAZXXLZQUXPB-HNNXBMFYSA-N
XLogP2.84
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,8-dimethyl-7-propyl-7H-pteridin-6-one
CID 161498085
(7S)-7,8-diethyl-5-methyl-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
CID 159294376
5-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-8-methyl-7H-pteridin-6-one
CID 158596474
2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7,8-trimethyl-7H-pteridin-6-one
CID 146194259
(7S)-7-ethyl-5-methyl-8-(2,2,2-trifluoroethyl)-2-[2-[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
CID 161455181
(6aS)-2-[2-(1-benzylpyrazol-4-yl)ethyl]-5-methyl-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane
CID 167615061
(6aR)-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-6a-methyl-5,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one;methane
CID 167598224
7-ethyl-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-5-propan-2-yl-7H-pteridin-6-one
CID 146203317
7-ethyl-5-(2-fluoroethyl)-2-[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]-8-methyl-7H-pteridin-6-one
CID 146203269
3-[[4-[2-[(6aS)-5-methyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile;sulfane
CID 158475865
4-(3-chloropropyl)-1-[(4-fluorophenyl)methyl]pyrazole
CID 63278715
(7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
CID 159979154

Frequently Asked Questions

What is the IUPAC name of (7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one?
The IUPAC name of (7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one (CID 159750369) is (7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one.
What is the SMILES notation for (7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one?
The canonical SMILES for (7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one is CCN1c2nc(CCc3cnn(Cc4ccc(F)cc4)c3)ncc2N(C)C(=O)[C@@H]1C.
What is the InChIKey of (7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one?
The InChIKey is VITAZXXLZQUXPB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-4-29-15(2)22(30)27(3)19-12-24-20(26-21(19)29)10-7-17-11-25-28(14-17)13-16-5-8-18(23)9-6-16/h5-6,8-9,11-12,14-15H,4,7,10,13H2,1-3H3/t15-/m0/s1.
What are the key properties of (7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one?
(7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one has a molecular weight of 408.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-8-ethyl-2-[2-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]ethyl]-5,7-dimethyl-7H-pteridin-6-one is sourced from PubChem (CID 159750369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).