4-[[[(7S)-7-ethyl-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]-3-fluoro-N-(4-fluorophenyl)benzamide;sulfane

C24H26F2N6O2S — CID 157494650

IUPAC4-[[[(7S)-7-ethyl-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]-3-fluoro-N-(4-fluorophenyl)benzamide;sulfane
SMILESCC[C@H]1C(=O)Nc2c(C)nc(NCc3ccc(C(=O)Nc4ccc(F)cc4)cc3F)nc2N1C.S
InChIInChI=1S/C24H24F2N6O2.H2S/c1-4-19-23(34)30-20-13(2)28-24(31-21(20)32(19)3)27-12-15-6-5-14(11-18(15)26)22(33)29-17-9-7-16(25)8-10-17;/h5-11,19H,4,12H2,1-3H3,(H,29,33)(H,30,34)(H,27,28,31);1H2/t19-;/m0./s1
InChIKeyBXRKPSKTPRZVSA-FYZYNONXSA-N
MW500.58 g/mol
LogP4.21
Rot. Bonds6

About 4-[[[(7S)-7-ethyl-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]-3-fluoro-N-(4-fluorophenyl)benzamide;sulfane

4-[[[(7S)-7-ethyl-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]-3-fluoro-N-(4-fluorophenyl)benzamide;sulfane (PubChem CID 157494650) has the molecular formula C24H26F2N6O2S and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-[[[(7S)-7-ethyl-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]-3-fluoro-N-(4-fluorophenyl)benzamide;sulfane.

Molecular Properties

Compound Name4-[[[(7S)-7-ethyl-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]-3-fluoro-N-(4-fluorophenyl)benzamide;sulfane
PubChem CID157494650
Molecular FormulaC24H26F2N6O2S
Molecular Weight500.58 g/mol
Exact Mass500.18
IUPAC Name4-[[[(7S)-7-ethyl-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]-3-fluoro-N-(4-fluorophenyl)benzamide;sulfane
SMILESCC[C@H]1C(=O)Nc2c(C)nc(NCc3ccc(C(=O)Nc4ccc(F)cc4)cc3F)nc2N1C.S
InChIInChI=1S/C24H24F2N6O2.H2S/c1-4-19-23(34)30-20-13(2)28-24(31-21(20)32(19)3)27-12-15-6-5-14(11-18(15)26)22(33)29-17-9-7-16(25)8-10-17;/h5-11,19H,4,12H2,1-3H3,(H,29,33)(H,30,34)(H,27,28,31);1H2/t19-;/m0./s1
InChIKeyBXRKPSKTPRZVSA-FYZYNONXSA-N
XLogP4.21
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(7S)-7-ethyl-2-[[1-[(5-fluoro-6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]methylamino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146203103
(7S)-7-ethyl-4,8-dimethyl-2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methylamino]-5,7-dihydropteridin-6-one
CID 146202460
(7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 166645274
(7S)-2-[[1-(4,4-difluorocyclohexyl)pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202568
N-(4-fluorophenyl)-4-[[[5-(2-methoxyethyl)-4,7,8-trimethyl-6-oxo-7H-pteridin-2-yl]amino]methyl]benzamide
CID 146203319
(7S)-2-[[1-[(3,3-difluorocyclobutyl)methyl]pyrazol-4-yl]methylamino]-7-ethyl-4,8-dimethyl-5,7-dihydropteridin-6-one
CID 146202386
4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide
CID 146203424
(7S)-2-[[1-[3-(4-fluorophenyl)propyl]pyrazol-4-yl]methylamino]-4,7,8-trimethyl-5,7-dihydropteridin-6-one
CID 146195281
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzamide
CID 122296595
4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide
CID 166645268
(7S)-2-[[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-4-yl]methylamino]-7-(2-hydroxypropan-2-yl)-4,8-dimethyl-5,7-dihydropteridin-6-one;sulfane
CID 162219458
4-fluoro-N-[4-[(2-methylphenyl)methylamino]phenyl]benzamide
CID 112982011

Frequently Asked Questions

What is the IUPAC name of 4-[[[(7S)-7-ethyl-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]-3-fluoro-N-(4-fluorophenyl)benzamide;sulfane?
The IUPAC name of 4-[[[(7S)-7-ethyl-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]-3-fluoro-N-(4-fluorophenyl)benzamide;sulfane (CID 157494650) is 4-[[[(7S)-7-ethyl-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]-3-fluoro-N-(4-fluorophenyl)benzamide;sulfane.
What is the SMILES notation for 4-[[[(7S)-7-ethyl-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]-3-fluoro-N-(4-fluorophenyl)benzamide;sulfane?
The canonical SMILES for 4-[[[(7S)-7-ethyl-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]-3-fluoro-N-(4-fluorophenyl)benzamide;sulfane is CC[C@H]1C(=O)Nc2c(C)nc(NCc3ccc(C(=O)Nc4ccc(F)cc4)cc3F)nc2N1C.S.
What is the InChIKey of 4-[[[(7S)-7-ethyl-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]-3-fluoro-N-(4-fluorophenyl)benzamide;sulfane?
The InChIKey is BXRKPSKTPRZVSA-FYZYNONXSA-N. The full InChI is InChI=1S/C24H24F2N6O2.H2S/c1-4-19-23(34)30-20-13(2)28-24(31-21(20)32(19)3)27-12-15-6-5-14(11-18(15)26)22(33)29-17-9-7-16(25)8-10-17;/h5-11,19H,4,12H2,1-3H3,(H,29,33)(H,30,34)(H,27,28,31);1H2/t19-;/m0./s1.
What are the key properties of 4-[[[(7S)-7-ethyl-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]-3-fluoro-N-(4-fluorophenyl)benzamide;sulfane?
4-[[[(7S)-7-ethyl-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]-3-fluoro-N-(4-fluorophenyl)benzamide;sulfane has a molecular weight of 500.58 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(7S)-7-ethyl-4,8-dimethyl-6-oxo-5,7-dihydropteridin-2-yl]amino]methyl]-3-fluoro-N-(4-fluorophenyl)benzamide;sulfane is sourced from PubChem (CID 157494650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).