4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide

C21H29N8O3P — CID 58623709

IUPAC4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide
SMILESCCOP(C)(=O)CCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C21H29N8O3P/c1-4-32-33(3,31)11-5-10-24-20(30)14-6-8-16(9-7-14)29(2)13-15-12-25-19-17(26-15)18(22)27-21(23)28-19/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,24,30)(H4,22,23,25,27,28)
InChIKeyYXKTUOOGDGFODH-UHFFFAOYSA-N
MW472.49 g/mol
LogP2.28
Rot. Bonds10

About 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide

4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide (PubChem CID 58623709) has the molecular formula C21H29N8O3P and a molecular weight of 472.49 g/mol. Its IUPAC name is 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide.

Molecular Properties

Compound Name4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide
PubChem CID58623709
Molecular FormulaC21H29N8O3P
Molecular Weight472.49 g/mol
Exact Mass472.21
IUPAC Name4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide
SMILESCCOP(C)(=O)CCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1
InChIInChI=1S/C21H29N8O3P/c1-4-32-33(3,31)11-5-10-24-20(30)14-6-8-16(9-7-14)29(2)13-15-12-25-19-17(26-15)18(22)27-21(23)28-19/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,24,30)(H4,22,23,25,27,28)
InChIKeyYXKTUOOGDGFODH-UHFFFAOYSA-N
XLogP2.28
TPSA162.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid;[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]methylphosphonic acid;4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(diethoxyphosphorylmethyl)benzamide;diethoxyphosphorylmethanamine
CID 162106358
4-[[4-[(4-amino-2-methylpteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoic acid
CID 143991776
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide
CID 173093936
(2S)-5-(butylamino)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 165342272
2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid
CID 3052625
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-(5-oxopentan-2-yl)benzamide
CID 91317272
5-amino-2-[[(4R)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentyl]carbamoyl]benzoic acid
CID 167023336
1-[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]phenyl]-2-methylbutan-1-one
CID 154981407
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
(4S)-5-(6-aminohexylamino)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
CID 10078147
(2S)-2-amino-6-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]hexanoic acid
CID 10438247
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl azide
CID 15816439

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide?
The IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide (CID 58623709) is 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide.
What is the SMILES notation for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide?
The canonical SMILES for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide is CCOP(C)(=O)CCCNC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1.
What is the InChIKey of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide?
The InChIKey is YXKTUOOGDGFODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N8O3P/c1-4-32-33(3,31)11-5-10-24-20(30)14-6-8-16(9-7-14)29(2)13-15-12-25-19-17(26-15)18(22)27-21(23)28-19/h6-9,12H,4-5,10-11,13H2,1-3H3,(H,24,30)(H4,22,23,25,27,28).
What are the key properties of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide?
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide has a molecular weight of 472.49 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide is sourced from PubChem (CID 58623709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).