N-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide

C25H25FN6O2 — CID 166645202

IUPACN-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCCN1C(=O)[C@H]2CCCN2c2nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)ncc21
InChIInChI=1S/C25H25FN6O2/c1-2-31-21-15-28-25(30-22(21)32-13-3-4-20(32)24(31)34)27-14-16-5-11-19(12-6-16)29-23(33)17-7-9-18(26)10-8-17/h5-12,15,20H,2-4,13-14H2,1H3,(H,29,33)(H,27,28,30)/t20-/m1/s1
InChIKeyYHCRIJBWVUADJC-HXUWFJFHSA-N
MW460.51 g/mol
LogP3.82
Rot. Bonds6

About N-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide

N-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide (PubChem CID 166645202) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is N-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide
PubChem CID166645202
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC NameN-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide
SMILESCCN1C(=O)[C@H]2CCCN2c2nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)ncc21
InChIInChI=1S/C25H25FN6O2/c1-2-31-21-15-28-25(30-22(21)32-13-3-4-20(32)24(31)34)27-14-16-5-11-19(12-6-16)29-23(33)17-7-9-18(26)10-8-17/h5-12,15,20H,2-4,13-14H2,1H3,(H,29,33)(H,27,28,30)/t20-/m1/s1
InChIKeyYHCRIJBWVUADJC-HXUWFJFHSA-N
XLogP3.82
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide with MolForge

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Related Compounds

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-fluoro-N-[4-[[[(7S)-7-hydroxy-5,7,8-trimethyl-6-oxopteridin-2-yl]amino]methyl]phenyl]benzamide
CID 166645268
N-(4-fluorophenyl)-4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzamide
CID 133404406
(6aR)-2-[[2-[(4-fluorophenyl)methyl]-2H-imidazol-4-yl]methylamino]-5-methyl-6a,7,8,9,10,11-hexahydroazepino[2,1-h]pteridin-6-one
CID 167339569
(6aR)-2-[2-[4-[2-(4-fluorophenyl)-2-oxoethyl]phenyl]ethyl]-5-(2-methoxyethyl)-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 169428050
4-fluoro-N-[4-[(4-fluorophenyl)methylamino]phenyl]benzamide
CID 112982456
4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]-N-(4-methoxyphenyl)benzamide
CID 50829901
N-(4-chlorophenyl)-4-[(6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methyl]benzamide
CID 50829922
N-(4-fluorophenyl)-4-[(pyrazin-2-ylamino)methyl]benzamide
CID 122144317
N-(4-fluorophenyl)-4-[[[5-(2-methoxyethyl)-4,7,8-trimethyl-6-oxo-7H-pteridin-2-yl]amino]methyl]benzamide
CID 146203319
4-fluoro-N-[6-[(4-methylphenyl)methylamino]-3-pyridinyl]benzamide
CID 113011762
N-[6-[(4-fluorophenyl)methylamino]-3-pyridinyl]-4-methylbenzamide
CID 113012110

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The IUPAC name of 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) is N-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide is CCN1C(=O)[C@H]2CCCN2c2nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)ncc21.
What is the InChIKey of N-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide?
The InChIKey is YHCRIJBWVUADJC-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-2-31-21-15-28-25(30-22(21)32-13-3-4-20(32)24(31)34)27-14-16-5-11-19(12-6-16)29-23(33)17-7-9-18(26)10-8-17/h5-12,15,20H,2-4,13-14H2,1H3,(H,29,33)(H,27,28,30)/t20-/m1/s1.
What are the key properties of N-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide?
N-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide has a molecular weight of 460.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(6aR)-5-ethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl]amino]methyl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 166645202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).