(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one

C22H26F2N4O2 — CID 159977013

IUPAC(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one
SMILESCc1nc(CC2CC(OCc3ccc(F)c(F)c3)C2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C22H26F2N4O2/c1-12-20-21(27(3)13(2)22(29)28(20)4)26-19(25-12)10-15-7-16(8-15)30-11-14-5-6-17(23)18(24)9-14/h5-6,9,13,15-16H,7-8,10-11H2,1-4H3/t13-,15?,16?/m0/s1
InChIKeyOFHBQMAMFJWQTO-JEYLPNPQSA-N
MW416.47 g/mol
LogP3.40
Rot. Bonds5

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

(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one (PubChem CID 159977013) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one
PubChem CID159977013
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC Name(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one
SMILESCc1nc(CC2CC(OCc3ccc(F)c(F)c3)C2)nc2c1N(C)C(=O)[C@H](C)N2C
InChIInChI=1S/C22H26F2N4O2/c1-12-20-21(27(3)13(2)22(29)28(20)4)26-19(25-12)10-15-7-16(8-15)30-11-14-5-6-17(23)18(24)9-14/h5-6,9,13,15-16H,7-8,10-11H2,1-4H3/t13-,15?,16?/m0/s1
InChIKeyOFHBQMAMFJWQTO-JEYLPNPQSA-N
XLogP3.40
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 153355529
(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-7,8-dimethyl-5,7-dihydropteridin-6-one
CID 158738938
(7S)-2-[[3-(5-fluoropyrimidin-2-yl)oxycyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 158850807
(7S)-4,7,8-trimethyl-2-[[3-(2,3,4-trifluorophenoxy)cyclobutyl]methyl]-5,7-dihydropteridin-6-one
CID 159619875
(7S)-4,5,7,8-tetramethyl-2-[2-[1-[(2,3,4-trifluorophenyl)methyl]pyrazol-4-yl]ethyl]-7H-pteridin-6-one
CID 159979154
(7S)-2-[[3-[3-fluoro-4-(trifluoromethoxy)phenoxy]cyclobutyl]methylamino]-4,5,7,8-tetramethyl-7H-pteridin-6-one
CID 153355825
(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-[[(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
5-fluoro-2-[[4-[2-[(7S)-4,5,7,8-tetramethyl-6-oxo-7H-pteridin-2-yl]ethyl]pyrazol-1-yl]methyl]benzonitrile
CID 159616405
(1R,5S)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 68673997
4-(cyclobutyloxymethyl)-1,2-difluorobenzene
CID 155941931
(1S,5R)-3-[(3,4-difluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 68673996

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one?
The IUPAC name of (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one (CID 159977013) is (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one.
What is the SMILES notation for (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one?
The canonical SMILES for (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one is Cc1nc(CC2CC(OCc3ccc(F)c(F)c3)C2)nc2c1N(C)C(=O)[C@H](C)N2C.
What is the InChIKey of (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one?
The InChIKey is OFHBQMAMFJWQTO-JEYLPNPQSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-12-20-21(27(3)13(2)22(29)28(20)4)26-19(25-12)10-15-7-16(8-15)30-11-14-5-6-17(23)18(24)9-14/h5-6,9,13,15-16H,7-8,10-11H2,1-4H3/t13-,15?,16?/m0/s1.
What are the key properties of (7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one?
(7S)-2-[[3-[(3,4-difluorophenyl)methoxy]cyclobutyl]methyl]-4,5,7,8-tetramethyl-7H-pteridin-6-one has a molecular weight of 416.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 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]-4,5,7,8-tetramethyl-7H-pteridin-6-one is sourced from PubChem (CID 159977013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).