2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid

C17H18N8O3 — CID 3052625

IUPAC2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid
SMILESCN(Cc1cnc2c(N)nc(N)nc2n1)c1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C17H18N8O3/c1-25(11-4-2-9(3-5-11)16(28)21-7-12(26)27)8-10-6-20-13-14(18)23-17(19)24-15(13)22-10/h2-6H,7-8H2,1H3,(H,21,28)(H,26,27)(H4,18,19,22,23,24)
InChIKeyDXTDOCZEILIGEQ-UHFFFAOYSA-N
MW382.38 g/mol
LogP0.04
Rot. Bonds6

About 2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid

2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid (PubChem CID 3052625) has the molecular formula C17H18N8O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid
PubChem CID3052625
Molecular FormulaC17H18N8O3
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Name2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid
SMILESCN(Cc1cnc2c(N)nc(N)nc2n1)c1ccc(C(=O)NCC(=O)O)cc1
InChIInChI=1S/C17H18N8O3/c1-25(11-4-2-9(3-5-11)16(28)21-7-12(26)27)8-10-6-20-13-14(18)23-17(19)24-15(13)22-10/h2-6H,7-8H2,1H3,(H,21,28)(H,26,27)(H4,18,19,22,23,24)
InChIKeyDXTDOCZEILIGEQ-UHFFFAOYSA-N
XLogP0.04
TPSA173.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid 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

4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-phenylbenzamide
CID 173093936
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(ethylamino)-5-oxopentanoic acid
CID 58019692
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
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[3-[ethoxy(methyl)phosphoryl]propyl]benzamide
CID 58623709
(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
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]decanedioic acid
CID 14058547
(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
(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-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid (CID 3052625) is 2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid is CN(Cc1cnc2c(N)nc(N)nc2n1)c1ccc(C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid?
The InChIKey is DXTDOCZEILIGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O3/c1-25(11-4-2-9(3-5-11)16(28)21-7-12(26)27)8-10-6-20-13-14(18)23-17(19)24-15(13)22-10/h2-6H,7-8H2,1H3,(H,21,28)(H,26,27)(H4,18,19,22,23,24).
What are the key properties of 2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid?
2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid has a molecular weight of 382.38 g/mol, XLogP of 0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-diaminopteridin-7-yl)methyl-methylamino]benzoyl]amino]acetic acid is sourced from PubChem (CID 3052625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).