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

C27H36N8O5 — CID 14058549

IUPAC2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]dodecanedioic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C27H36N8O5/c1-35(16-18-15-30-24-22(31-18)23(28)33-27(29)34-24)19-13-11-17(12-14-19)25(38)32-20(26(39)40)9-7-5-3-2-4-6-8-10-21(36)37/h11-15,20H,2-10,16H2,1H3,(H,32,38)(H,36,37)(H,39,40)(H4,28,29,30,33,34)
InChIKeyFULMXKJWMKHWBC-UHFFFAOYSA-N
MW552.64 g/mol
LogP3.00
Rot. Bonds16

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

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]dodecanedioic acid (PubChem CID 14058549) has the molecular formula C27H36N8O5 and a molecular weight of 552.64 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]dodecanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]dodecanedioic acid
PubChem CID14058549
Molecular FormulaC27H36N8O5
Molecular Weight552.64 g/mol
Exact Mass552.28
IUPAC Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]dodecanedioic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C27H36N8O5/c1-35(16-18-15-30-24-22(31-18)23(28)33-27(29)34-24)19-13-11-17(12-14-19)25(38)32-20(26(39)40)9-7-5-3-2-4-6-8-10-21(36)37/h11-15,20H,2-10,16H2,1H3,(H,32,38)(H,36,37)(H,39,40)(H4,28,29,30,33,34)
InChIKeyFULMXKJWMKHWBC-UHFFFAOYSA-N
XLogP3.00
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 53.00
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]dodecanedioic 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]dodecanedioic acid?
The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]dodecanedioic acid (CID 14058549) is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]dodecanedioic acid.
What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]dodecanedioic acid?
The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]dodecanedioic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCCCCCCCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]dodecanedioic acid?
The InChIKey is FULMXKJWMKHWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N8O5/c1-35(16-18-15-30-24-22(31-18)23(28)33-27(29)34-24)19-13-11-17(12-14-19)25(38)32-20(26(39)40)9-7-5-3-2-4-6-8-10-21(36)37/h11-15,20H,2-10,16H2,1H3,(H,32,38)(H,36,37)(H,39,40)(H4,28,29,30,33,34).
What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]dodecanedioic acid?
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]dodecanedioic acid has a molecular weight of 552.64 g/mol, XLogP of 3.00, 16 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]dodecanedioic acid is sourced from PubChem (CID 14058549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).