4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide

C25H25FN6O2 — CID 146203424

IUPAC4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide
SMILESCc1nc(NCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)nc2c1N(C)C(=O)C1CCCN21
InChIInChI=1S/C25H25FN6O2/c1-15-21-22(32-13-3-4-20(32)24(34)31(21)2)30-25(28-15)27-14-16-5-7-17(8-6-16)23(33)29-19-11-9-18(26)10-12-19/h5-12,20H,3-4,13-14H2,1-2H3,(H,29,33)(H,27,28,30)
InChIKeyHOCVRQWNTXNZTO-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.73
Rot. Bonds5

About 4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide

4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide (PubChem CID 146203424) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide
PubChem CID146203424
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide
SMILESCc1nc(NCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)nc2c1N(C)C(=O)C1CCCN21
InChIInChI=1S/C25H25FN6O2/c1-15-21-22(32-13-3-4-20(32)24(34)31(21)2)30-25(28-15)27-14-16-5-7-17(8-6-16)23(33)29-19-11-9-18(26)10-12-19/h5-12,20H,3-4,13-14H2,1-2H3,(H,29,33)(H,27,28,30)
InChIKeyHOCVRQWNTXNZTO-UHFFFAOYSA-N
XLogP3.73
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide with MolForge

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Related Compounds

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
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-[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
4-fluoro-N-[4-[(4-fluorophenyl)methylamino]phenyl]benzamide
CID 112982456
(6S)-12-[[4-[2-(4-fluorophenyl)acetyl]cyclohexyl]methylamino]-8,10-dimethyl-2,8,11-triazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-7-one;methane;sulfane
CID 158771174
N-[[4-[(4-fluorophenyl)carbamoyl]phenyl]methyl]azetidine-1-carboxamide
CID 71917764
4-N-(4-fluorophenyl)-1-N-[(4-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047271
1-N-[(4-fluorophenyl)methyl]-4-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109047255
(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
4-fluoro-N-[5-[[(1,4,5-trimethyl-3-oxo-2H-pyrido[3,4-b]pyrazin-7-yl)amino]methyl]-2-pyridinyl]benzamide
CID 167339572
N-(4-fluorophenyl)-2-[1-[(4-fluorophenyl)methyl]pyrrolidin-2-yl]-4-methylpyrimidine-5-carboxamide
CID 110247458

Frequently Asked Questions

What is the IUPAC name of 4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide?
The IUPAC name of 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) is 4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide.
What is the SMILES notation for 4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide?
The canonical SMILES for 4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide is Cc1nc(NCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)nc2c1N(C)C(=O)C1CCCN21.
What is the InChIKey of 4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide?
The InChIKey is HOCVRQWNTXNZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-15-21-22(32-13-3-4-20(32)24(34)31(21)2)30-25(28-15)27-14-16-5-7-17(8-6-16)23(33)29-19-11-9-18(26)10-12-19/h5-12,20H,3-4,13-14H2,1-2H3,(H,29,33)(H,27,28,30).
What are the key properties of 4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide?
4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide has a molecular weight of 460.51 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4,5-dimethyl-6-oxo-6a,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-2-yl)amino]methyl]-N-(4-fluorophenyl)benzamide is sourced from PubChem (CID 146203424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).