5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane

C22H29F3N4O2S2 — CID 159764589

IUPAC5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane
SMILESCCN1CC(=O)N(CC)c2cnc(C[C@H]3CC[C@H](Oc4cc(F)c(F)c(F)c4)C3)nc21.S.S
InChIInChI=1S/C22H25F3N4O2.2H2S/c1-3-28-12-20(30)29(4-2)18-11-26-19(27-22(18)28)8-13-5-6-14(7-13)31-15-9-16(23)21(25)17(24)10-15;;/h9-11,13-14H,3-8,12H2,1-2H3;2*1H2/t13-,14-;;/m0../s1
InChIKeyNFIJTRVWAANALC-AXEKQOJOSA-N
MW502.63 g/mol
LogP4.10
Rot. Bonds6

About 5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane

5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane (PubChem CID 159764589) has the molecular formula C22H29F3N4O2S2 and a molecular weight of 502.63 g/mol. Its IUPAC name is 5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane.

Molecular Properties

Compound Name5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane
PubChem CID159764589
Molecular FormulaC22H29F3N4O2S2
Molecular Weight502.63 g/mol
Exact Mass502.17
IUPAC Name5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane
SMILESCCN1CC(=O)N(CC)c2cnc(C[C@H]3CC[C@H](Oc4cc(F)c(F)c(F)c4)C3)nc21.S.S
InChIInChI=1S/C22H25F3N4O2.2H2S/c1-3-28-12-20(30)29(4-2)18-11-26-19(27-22(18)28)8-13-5-6-14(7-13)31-15-9-16(23)21(25)17(24)10-15;;/h9-11,13-14H,3-8,12H2,1-2H3;2*1H2/t13-,14-;;/m0../s1
InChIKeyNFIJTRVWAANALC-AXEKQOJOSA-N
XLogP4.10
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one
CID 159081709
5,8-diethyl-2-[[3-[(3,4,5-trifluorophenoxy)methyl]cyclobutyl]amino]-7H-pteridin-6-one;methane
CID 157223329
(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one;(7S)-4,7,8-trimethyl-2-[[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-5,7-dihydropteridin-6-one
CID 158074135
7-[[3-(3,4-difluorophenoxy)cyclobutyl]methyl]-4-ethyl-1-methyl-2H-pyrido[3,4-b]pyrazin-3-one;methane
CID 159296559
5,8-diethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]amino]-7H-pteridin-6-one;methane
CID 159013776
trans-(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine
CID 146203748
cis-(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine;cis-(1S,3R)-3-(3,4,5-trifluorophenoxy)cyclopentan-1-amine
CID 158126167
[(1S,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]carbamic acid
CID 146194980
5-cyclopropyloxy-2,3-difluoropyridine
CID 130057394
(7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one
CID 146194616
(7S)-4,7,8-trimethyl-2-[[3-(3,4,5-trifluorophenoxy)cyclobutyl]methylamino]-5,7-dihydropteridin-6-one
CID 146202997
3-(3,4,5-trifluorophenoxy)azetidine-1-carboxylic acid
CID 134521557

Frequently Asked Questions

What is the IUPAC name of 5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane?
The IUPAC name of 5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane (CID 159764589) is 5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane.
What is the SMILES notation for 5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane?
The canonical SMILES for 5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane is CCN1CC(=O)N(CC)c2cnc(C[C@H]3CC[C@H](Oc4cc(F)c(F)c(F)c4)C3)nc21.S.S.
What is the InChIKey of 5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane?
The InChIKey is NFIJTRVWAANALC-AXEKQOJOSA-N. The full InChI is InChI=1S/C22H25F3N4O2.2H2S/c1-3-28-12-20(30)29(4-2)18-11-26-19(27-22(18)28)8-13-5-6-14(7-13)31-15-9-16(23)21(25)17(24)10-15;;/h9-11,13-14H,3-8,12H2,1-2H3;2*1H2/t13-,14-;;/m0../s1.
What are the key properties of 5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane?
5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane has a molecular weight of 502.63 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-diethyl-2-[[(1R,3S)-3-(3,4,5-trifluorophenoxy)cyclopentyl]methyl]-7H-pteridin-6-one;sulfane is sourced from PubChem (CID 159764589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).