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

C19H20N8O5 — CID 14959378

IUPAC2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanedioic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C19H20N8O5/c1-27(8-10-7-22-16-14(23-10)15(20)25-19(21)26-16)11-4-2-9(3-5-11)17(30)24-12(18(31)32)6-13(28)29/h2-5,7,12H,6,8H2,1H3,(H,24,30)(H,28,29)(H,31,32)(H4,20,21,22,25,26)
InChIKeyCMFBYJIEWMPQKB-UHFFFAOYSA-N
MW440.42 g/mol
LogP-0.12
Rot. Bonds8

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

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanedioic acid (PubChem CID 14959378) has the molecular formula C19H20N8O5 and a molecular weight of 440.42 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanedioic acid
PubChem CID14959378
Molecular FormulaC19H20N8O5
Molecular Weight440.42 g/mol
Exact Mass440.16
IUPAC Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanedioic acid
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C19H20N8O5/c1-27(8-10-7-22-16-14(23-10)15(20)25-19(21)26-16)11-4-2-9(3-5-11)17(30)24-12(18(31)32)6-13(28)29/h2-5,7,12H,6,8H2,1H3,(H,24,30)(H,28,29)(H,31,32)(H4,20,21,22,25,26)
InChIKeyCMFBYJIEWMPQKB-UHFFFAOYSA-N
XLogP-0.12
TPSA210.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 5-0.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanedioic acid?
The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanedioic acid (CID 14959378) is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanedioic acid?
The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanedioic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanedioic acid?
The InChIKey is CMFBYJIEWMPQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8O5/c1-27(8-10-7-22-16-14(23-10)15(20)25-19(21)26-16)11-4-2-9(3-5-11)17(30)24-12(18(31)32)6-13(28)29/h2-5,7,12H,6,8H2,1H3,(H,24,30)(H,28,29)(H,31,32)(H4,20,21,22,25,26).
What are the key properties of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanedioic acid?
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanedioic acid has a molecular weight of 440.42 g/mol, XLogP of -0.12, 8 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]butanedioic acid is sourced from PubChem (CID 14959378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).