(7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one

C22H25F3N4O2S — CID 160658297

IUPAC(7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one
SMILESCc1nc(CC2CC(Sc3ccc(OC(F)(F)F)cc3)C2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C22H25F3N4O2S/c1-12-19-20(28(3)13(2)21(30)29(19)4)27-18(26-12)11-14-9-17(10-14)32-16-7-5-15(6-8-16)31-22(23,24)25/h5-8,13-14,17H,9-11H2,1-4H3/t13-,14?,17?/m0/s1
InChIKeyRLIKOCPSIYADNI-CBCUQQMYSA-N
MW466.53 g/mol
LogP4.60
Rot. Bonds5

About (7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one

(7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one (PubChem CID 160658297) has the molecular formula C22H25F3N4O2S and a molecular weight of 466.53 g/mol. Its IUPAC name is (7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one
PubChem CID160658297
Molecular FormulaC22H25F3N4O2S
Molecular Weight466.53 g/mol
Exact Mass466.17
IUPAC Name(7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one
SMILESCc1nc(CC2CC(Sc3ccc(OC(F)(F)F)cc3)C2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C22H25F3N4O2S/c1-12-19-20(28(3)13(2)21(30)29(19)4)27-18(26-12)11-14-9-17(10-14)32-16-7-5-15(6-8-16)31-22(23,24)25/h5-8,13-14,17H,9-11H2,1-4H3/t13-,14?,17?/m0/s1
InChIKeyRLIKOCPSIYADNI-CBCUQQMYSA-N
XLogP4.60
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-2-[[3-(5-fluoropyrimidin-2-yl)oxycyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 158850807
methane;(7S)-4,7,8-trimethyl-2-[[3-[4-(trifluoromethoxy)phenyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 167573844
(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 159977013
(7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 153355825
(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 153355529
methane;(7S)-4,7,8-trimethyl-2-[[(1R,3R)-3-[[6-(trifluoromethyl)-3-pyridinyl]oxymethyl]cyclohexyl]methyl]-5,7-dihydropteridin-6-one
CID 167677756
(7S)-4,5,7,8-tetramethyl-2-[[(1R,3R)-3-(3,4,5-trifluorophenoxy)cyclopentyl]amino]-7H-pteridin-6-one
CID 146194616
(7R)-7-[(2S)-2-hydroxybutan-2-yl]-4,8-dimethyl-2-[[3-[[6-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 157437342
(4-fluorophenyl) N-[3-[[(7S)-4,8-dimethyl-6-oxo-7-propan-2-yl-5,7-dihydropteridin-2-yl]methyl]cyclobutyl]-N-methylcarbamate
CID 158013457
(7S)-2-[[1-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]pyrazol-4-yl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 146194823
N-hydroxy-2-[4-[4-(trifluoromethoxy)phenyl]sulfanylpiperidin-1-yl]sulfonylacetamide
CID 142009634
5-[2-(3,5-dimethylpiperidin-1-yl)-4-methylpyrimidin-5-yl]-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one
CID 66504326

Frequently Asked Questions

What is the IUPAC name of (7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one?
The IUPAC name of (7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one (CID 160658297) is (7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one.
What is the SMILES notation for (7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one?
The canonical SMILES for (7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one is Cc1nc(CC2CC(Sc3ccc(OC(F)(F)F)cc3)C2)nc2c1N(C)C(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one?
The InChIKey is RLIKOCPSIYADNI-CBCUQQMYSA-N. The full InChI is InChI=1S/C22H25F3N4O2S/c1-12-19-20(28(3)13(2)21(30)29(19)4)27-18(26-12)11-14-9-17(10-14)32-16-7-5-15(6-8-16)31-22(23,24)25/h5-8,13-14,17H,9-11H2,1-4H3/t13-,14?,17?/m0/s1.
What are the key properties of (7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one?
(7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one has a molecular weight of 466.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4,5,7,8-tetramethyl-2-[[3-[4-(trifluoromethoxy)phenyl]sulfanylcyclobutyl]methyl]-7H-pteridin-6-one is sourced from PubChem (CID 160658297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).