2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid

C26H34N8O5 — CID 14058548

IUPAC2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C26H34N8O5/c1-34(15-17-14-29-23-21(30-17)22(27)32-26(28)33-23)18-12-10-16(11-13-18)24(37)31-19(25(38)39)8-6-4-2-3-5-7-9-20(35)36/h10-14,19H,2-9,15H2,1H3,(H,31,37)(H,35,36)(H,38,39)(H4,27,28,29,32,33)
InChIKeyYJXSKQUFQMCYMU-UHFFFAOYSA-N
MW538.61 g/mol
LogP2.61
Rot. Bonds15

About 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid (PubChem CID 14058548) has the molecular formula C26H34N8O5 and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid
PubChem CID14058548
Molecular FormulaC26H34N8O5
Molecular Weight538.61 g/mol
Exact Mass538.27
IUPAC Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C26H34N8O5/c1-34(15-17-14-29-23-21(30-17)22(27)32-26(28)33-23)18-12-10-16(11-13-18)24(37)31-19(25(38)39)8-6-4-2-3-5-7-9-20(35)36/h10-14,19H,2-9,15H2,1H3,(H,31,37)(H,35,36)(H,38,39)(H4,27,28,29,32,33)
InChIKeyYJXSKQUFQMCYMU-UHFFFAOYSA-N
XLogP2.61
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid with MolForge

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Related Compounds

Methotrexate
CID 126941
Pralatrexate
CID 148121
Aminopterin
CID 169371
Sodium Methotrexate
CID 11329481
Edatrexate
CID 6917908
Talotrexin
CID 130731
D-Amethopterin
CID 72440
Methotrexate monohydrate
CID 165528
Dichloromethotrexate
CID 10713
Methotrexate, (A+-)-
CID 4112
10-Deazaaminopterin
CID 100516
N-(4-(((2,4-Diamino-6-pteridinyl)methyl)amino)benzoyl)glutamic acid
CID 2154

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid?
The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid (CID 14058548) is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid.
What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid?
The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid?
The InChIKey is YJXSKQUFQMCYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O5/c1-34(15-17-14-29-23-21(30-17)22(27)32-26(28)33-23)18-12-10-16(11-13-18)24(37)31-19(25(38)39)8-6-4-2-3-5-7-9-20(35)36/h10-14,19H,2-9,15H2,1H3,(H,31,37)(H,35,36)(H,38,39)(H4,27,28,29,32,33).
What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid?
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid has a molecular weight of 538.61 g/mol, XLogP of 2.61, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]undecanedioic acid is sourced from PubChem (CID 14058548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).