2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal

C21H23FN4O3 — CID 76778028

IUPAC2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal
SMILESCCC1C(=O)N(C)c2cnc(C(C=O)C(=O)c3ccc(F)cc3)nc2N1C(C)C
InChIInChI=1S/C21H23FN4O3/c1-5-16-21(29)25(4)17-10-23-19(24-20(17)26(16)12(2)3)15(11-27)18(28)13-6-8-14(22)9-7-13/h6-12,15-16H,5H2,1-4H3
InChIKeyXFKMTHABKHAWRH-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.75
Rot. Bonds6

About 2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal

2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal (PubChem CID 76778028) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal.

Molecular Properties

Compound Name2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal
PubChem CID76778028
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal
SMILESCCC1C(=O)N(C)c2cnc(C(C=O)C(=O)c3ccc(F)cc3)nc2N1C(C)C
InChIInChI=1S/C21H23FN4O3/c1-5-16-21(29)25(4)17-10-23-19(24-20(17)26(16)12(2)3)15(11-27)18(28)13-6-8-14(22)9-7-13/h6-12,15-16H,5H2,1-4H3
InChIKeyXFKMTHABKHAWRH-UHFFFAOYSA-N
XLogP2.75
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-diimino-1-phenylpropan-2-yl)-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 123696799
2-[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-7-ethyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 67261109
(7R)-7-ethyl-2-hydrazinyl-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 58405428
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
7-ethyl-2-[2-(4-fluorophenyl)-2-oxoethyl]-5-methyl-8-propan-2-yl-6,7-dihydropteridine-6-carbaldehyde
CID 174662602
1-[4-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-pyridinyl]ethylcarbamic acid
CID 67369407
7-ethyl-5-methyl-2-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]-8-propan-2-yl-7H-pteridin-6-one
CID 67253848
(7R)-7-ethyl-5-methyl-2-[2-(4-methylphenyl)imidazol-1-yl]-8-propan-2-yl-7H-pteridin-6-one
CID 58405382
7-ethyl-2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-5-methyl-8-propan-2-yl-7H-pteridin-6-one
CID 166167998
2-(4-ethyl-1-methyl-5-propan-2-yl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl)-1-(4-fluorophenyl)ethanone
CID 66979195
(7R)-7-ethyl-5-methyl-2-(2-phenyl-4,5-dihydroimidazol-1-yl)-8-propan-2-yl-7H-pteridin-6-one
CID 58405577
(7R)-7-ethyl-5-methyl-8-propan-2-yl-2-[5-(1,3-thiazol-2-yl)-1,2-oxazol-4-yl]-7H-pteridin-6-one
CID 58405573

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal?
The IUPAC name of 2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal (CID 76778028) is 2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal.
What is the SMILES notation for 2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal?
The canonical SMILES for 2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal is CCC1C(=O)N(C)c2cnc(C(C=O)C(=O)c3ccc(F)cc3)nc2N1C(C)C.
What is the InChIKey of 2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal?
The InChIKey is XFKMTHABKHAWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-5-16-21(29)25(4)17-10-23-19(24-20(17)26(16)12(2)3)15(11-27)18(28)13-6-8-14(22)9-7-13/h6-12,15-16H,5H2,1-4H3.
What are the key properties of 2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal?
2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal has a molecular weight of 398.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-5-methyl-6-oxo-8-propan-2-yl-7H-pteridin-2-yl)-3-(4-fluorophenyl)-3-oxopropanal is sourced from PubChem (CID 76778028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).