(7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one

C21H26FN5O3S — CID 158963060

IUPAC(7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(CC2CN(S(=O)(=O)c3ccc(F)cc3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C21H26FN5O3S/c1-12(2)19-21(28)25-18-13(3)23-17(24-20(18)26(19)4)9-14-10-27(11-14)31(29,30)16-7-5-15(22)6-8-16/h5-8,12,14,19H,9-11H2,1-4H3,(H,25,28)/t19-/m0/s1
InChIKeyJMVZYDCQDYCFNH-IBGZPJMESA-N
MW447.54 g/mol
LogP2.20
Rot. Bonds5

About (7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one

(7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 158963060) has the molecular formula C21H26FN5O3S and a molecular weight of 447.54 g/mol. Its IUPAC name is (7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID158963060
Molecular FormulaC21H26FN5O3S
Molecular Weight447.54 g/mol
Exact Mass447.17
IUPAC Name(7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(CC2CN(S(=O)(=O)c3ccc(F)cc3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C
InChIInChI=1S/C21H26FN5O3S/c1-12(2)19-21(28)25-18-13(3)23-17(24-20(18)26(19)4)9-14-10-27(11-14)31(29,30)16-7-5-15(22)6-8-16/h5-8,12,14,19H,9-11H2,1-4H3,(H,25,28)/t19-/m0/s1
InChIKeyJMVZYDCQDYCFNH-IBGZPJMESA-N
XLogP2.20
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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-[[3-[(5,6-difluoro-1,3-dihydroisoindol-2-yl)methyl]cyclobutyl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;methane
CID 167602923
(7S)-4,8-dimethyl-2-[[1-[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]azetidin-3-yl]methyl]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 160924594
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazolo[3,4-c]pyridin-1-yl]methyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane
CID 159518583
(7S)-4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]methyl]-5,7-dihydropteridin-6-one;methane;sulfane
CID 160739955
2-[[1-[2-(2,4-difluorophenyl)acetyl]azetidin-3-yl]amino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146194751
(7S)-2-[[1-[(3-fluoro-2-methyl-4-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one;sulfane
CID 159637439
4,8-dimethyl-7-propan-2-yl-2-[[3-[[5-(trifluoromethyl)pyrazin-2-yl]oxymethyl]cyclobutyl]amino]-5,7-dihydropteridin-6-one
CID 146203187
(1R,5S)-7-(4-methylphenyl)sulfonyl-3,7-diazabicyclo[3.3.1]nonane-2,4-dione
CID 92539490
3-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134960206
(3R,5R)-1-(4-fluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 755984
4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
CID 146194316

Frequently Asked Questions

What is the IUPAC name of (7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 158963060) is (7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(CC2CN(S(=O)(=O)c3ccc(F)cc3)C2)nc2c1NC(=O)[C@H](C(C)C)N2C.
What is the InChIKey of (7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is JMVZYDCQDYCFNH-IBGZPJMESA-N. The full InChI is InChI=1S/C21H26FN5O3S/c1-12(2)19-21(28)25-18-13(3)23-17(24-20(18)26(19)4)9-14-10-27(11-14)31(29,30)16-7-5-15(22)6-8-16/h5-8,12,14,19H,9-11H2,1-4H3,(H,25,28)/t19-/m0/s1.
What are the key properties of (7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one?
(7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 447.54 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[[1-(4-fluorophenyl)sulfonylazetidin-3-yl]methyl]-4,8-dimethyl-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 158963060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).