4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide

C21H20N8O — CID 173093936

IUPAC4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H20N8O/c1-29(12-15-11-24-19-17(25-15)18(22)27-21(23)28-19)16-9-7-13(8-10-16)20(30)26-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,26,30)(H4,22,23,24,27,28)
InChIKeyYMYWGECQVLFQIY-UHFFFAOYSA-N
MW400.45 g/mol
LogP2.47
Rot. Bonds5

About 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide

4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide (PubChem CID 173093936) has the molecular formula C21H20N8O and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide
PubChem CID173093936
Molecular FormulaC21H20N8O
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C21H20N8O/c1-29(12-15-11-24-19-17(25-15)18(22)27-21(23)28-19)16-9-7-13(8-10-16)20(30)26-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,26,30)(H4,22,23,24,27,28)
InChIKeyYMYWGECQVLFQIY-UHFFFAOYSA-N
XLogP2.47
TPSA135.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-phenylpropanoic acid
CID 3052053
(2S,4R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-fluoropentanedioic acid
CID 10766811
dibenzyl 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioate
CID 13143496
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(5-oxopentan-2-yl)benzamide
CID 91317272
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 58596737
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide
CID 15816439
1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one
CID 154981407
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
CID 14058547

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide?
The IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide (CID 173093936) is 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide.
What is the SMILES notation for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide?
The canonical SMILES for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)Nc2ccccc2)cc1.
What is the InChIKey of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide?
The InChIKey is YMYWGECQVLFQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N8O/c1-29(12-15-11-24-19-17(25-15)18(22)27-21(23)28-19)16-9-7-13(8-10-16)20(30)26-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,26,30)(H4,22,23,24,27,28).
What are the key properties of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide?
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide has a molecular weight of 400.45 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide is sourced from PubChem (CID 173093936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).