4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide

C23H23FN6O3 — CID 166645268

IUPAC4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide
SMILESCN1C(=O)[C@](C)(O)N(C)c2nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)ncc21
InChIInChI=1S/C23H23FN6O3/c1-23(33)21(32)29(2)18-13-26-22(28-19(18)30(23)3)25-12-14-4-10-17(11-5-14)27-20(31)15-6-8-16(24)9-7-15/h4-11,13,33H,12H2,1-3H3,(H,27,31)(H,25,26,28)/t23-/m0/s1
InChIKeyKOAYZQYVTQFMAO-QHCPKHFHSA-N
MW450.47 g/mol
LogP2.60
Rot. Bonds5

About 4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide

4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide (PubChem CID 166645268) has the molecular formula C23H23FN6O3 and a molecular weight of 450.47 g/mol. Its IUPAC name is 4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide
PubChem CID166645268
Molecular FormulaC23H23FN6O3
Molecular Weight450.47 g/mol
Exact Mass450.18
IUPAC Name4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide
SMILESCN1C(=O)[C@](C)(O)N(C)c2nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)ncc21
InChIInChI=1S/C23H23FN6O3/c1-23(33)21(32)29(2)18-13-26-22(28-19(18)30(23)3)25-12-14-4-10-17(11-5-14)27-20(31)15-6-8-16(24)9-7-15/h4-11,13,33H,12H2,1-3H3,(H,27,31)(H,25,26,28)/t23-/m0/s1
InChIKeyKOAYZQYVTQFMAO-QHCPKHFHSA-N
XLogP2.60
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzamide
CID 133404406
N-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide
CID 166645202
4-fluoro-N-[4-[(4-fluorophenyl)methylamino]phenyl]benzamide
CID 112982456
N-(4-fluorophenyl)-4-[(pyrazin-2-ylamino)methyl]benzamide
CID 122144317
4-fluoro-N-[6-[(4-methylphenyl)methylamino]-3-pyridinyl]benzamide
CID 113011762
N-[6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-methylbenzamide
CID 113012110
N-[4-(dimethylamino)phenyl]-6-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 109156661
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
4-N-(4-fluorophenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047271
N-(4-fluorophenyl)-4-[[[5-(2-methoxyethyl)-4,7,8-trimethyl-6-oxo-7H-pteridin-2-yl]amino]methyl]benzamide
CID 146203319
ethyl 4-[[6-[(4-fluorophenyl)methylamino]pyridine-3-carbonyl]amino]benzoate
CID 109156667
2-[(3,4-dimethoxyphenyl)methylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 109261551

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide (CID 166645268) is 4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide is CN1C(=O)[C@](C)(O)N(C)c2nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)ncc21.
What is the InChIKey of 4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide?
The InChIKey is KOAYZQYVTQFMAO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23FN6O3/c1-23(33)21(32)29(2)18-13-26-22(28-19(18)30(23)3)25-12-14-4-10-17(11-5-14)27-20(31)15-6-8-16(24)9-7-15/h4-11,13,33H,12H2,1-3H3,(H,27,31)(H,25,26,28)/t23-/m0/s1.
What are the key properties of 4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide?
4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide has a molecular weight of 450.47 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide is sourced from PubChem (CID 166645268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).