(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one

C20H22F2N4O2 — CID 158738938

IUPAC(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one
SMILESC[C@H]1C(=O)Nc2cnc(CC3CC(OCc4ccc(F)c(F)c4)C3)nc2N1C
InChIInChI=1S/C20H22F2N4O2/c1-11-20(27)24-17-9-23-18(25-19(17)26(11)2)8-13-5-14(6-13)28-10-12-3-4-15(21)16(22)7-12/h3-4,7,9,11,13-14H,5-6,8,10H2,1-2H3,(H,24,27)/t11-,13?,14?/m0/s1
InChIKeyIMAPXGPKNAYWEC-XGNXJENSSA-N
MW388.42 g/mol
LogP3.07
Rot. Bonds5

About (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one

(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 158738938) has the molecular formula C20H22F2N4O2 and a molecular weight of 388.42 g/mol. Its IUPAC name is (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID158738938
Molecular FormulaC20H22F2N4O2
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one
SMILESC[C@H]1C(=O)Nc2cnc(CC3CC(OCc4ccc(F)c(F)c4)C3)nc2N1C
InChIInChI=1S/C20H22F2N4O2/c1-11-20(27)24-17-9-23-18(25-19(17)26(11)2)8-13-5-14(6-13)28-10-12-3-4-15(21)16(22)7-12/h3-4,7,9,11,13-14H,5-6,8,10H2,1-2H3,(H,24,27)/t11-,13?,14?/m0/s1
InChIKeyIMAPXGPKNAYWEC-XGNXJENSSA-N
XLogP3.07
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 159977013
(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 153355529
(7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 159619875
2-[[3-[(3,4-difluorophenyl)methyl]cyclobutyl]methyl]-5,8-diethyl-7H-pteridin-6-one
CID 159081709
(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
(7R)-7,8-dimethyl-2-[[1-[(3,4,5-trifluorophenyl)methyl]pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146194634
(1R,5S)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 68673997
(1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 68673996
4-(cyclobutyloxymethyl)-1,2-difluorobenzene
CID 155941931
4-[(3,4-difluorophenyl)methoxy]piperidine
CID 67355988
(7S)-2-[2-[5-[(4-fluorophenyl)methoxy]-2-pyridinyl]ethyl]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 158388554
(2S)-7-[(3,4-difluorophenyl)methoxy]-1,2-dimethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 86728343

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one (CID 158738938) is (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one is C[C@H]1C(=O)Nc2cnc(CC3CC(OCc4ccc(F)c(F)c4)C3)nc2N1C.
What is the InChIKey of (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is IMAPXGPKNAYWEC-XGNXJENSSA-N. The full InChI is InChI=1S/C20H22F2N4O2/c1-11-20(27)24-17-9-23-18(25-19(17)26(11)2)8-13-5-14(6-13)28-10-12-3-4-15(21)16(22)7-12/h3-4,7,9,11,13-14H,5-6,8,10H2,1-2H3,(H,24,27)/t11-,13?,14?/m0/s1.
What are the key properties of (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one?
(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 388.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 158738938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).