4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid

C22H22N8O4S — CID 46913625

IUPAC4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(=O)(=O)O)cc4)cc3)cnc2n1
InChIInChI=1S/C22H22N8O4S/c23-19-18-20(30-22(24)29-19)27-12-16(28-18)11-26-15-5-3-14(4-6-15)21(31)25-10-9-13-1-7-17(8-2-13)35(32,33)34/h1-8,12,26H,9-11H2,(H,25,31)(H,32,33,34)(H4,23,24,27,29,30)
InChIKeyNUXDNXKKRSNKHH-UHFFFAOYSA-N
MW494.54 g/mol
LogP1.42
Rot. Bonds8

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

4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid (PubChem CID 46913625) has the molecular formula C22H22N8O4S and a molecular weight of 494.54 g/mol. Its IUPAC name is 4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid
PubChem CID46913625
Molecular FormulaC22H22N8O4S
Molecular Weight494.54 g/mol
Exact Mass494.15
IUPAC Name4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(=O)(=O)O)cc4)cc3)cnc2n1
InChIInChI=1S/C22H22N8O4S/c23-19-18-20(30-22(24)29-19)27-12-16(28-18)11-26-15-5-3-14(4-6-15)21(31)25-10-9-13-1-7-17(8-2-13)35(32,33)34/h1-8,12,26H,9-11H2,(H,25,31)(H,32,33,34)(H4,23,24,27,29,30)
InChIKeyNUXDNXKKRSNKHH-UHFFFAOYSA-N
XLogP1.42
TPSA199.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methylphosphonic acid
CID 46918286
(2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741188
sodium 3-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-4-hydroxy-4-oxobutanoate
CID 138400864
2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 156540274
sodium 2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-hydroxy-5-oxopentanoate
CID 74089514
2-[[2-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]carbamoyl]benzoic acid
CID 10347394
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]hexanoic acid
CID 166938167
bis[[4-[(2,4-diaminopteridin-6-yl)methylamino]phenyl]methoxy]-oxophosphanium
CID 123244205
N-[2-[4-[(2,4-diaminopyrimidin-5-yl)methylamino]phenyl]ethyl]-4-fluorobenzamide
CID 141483699
2-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]butyl]carbamoyl]-5-methylbenzoic acid;ethane
CID 164952613
N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 166074874
(2S)-5-[(4-tert-butyl-2-hydroxybenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 164741043

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid?
The IUPAC name of 4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid (CID 46913625) is 4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid is Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(=O)(=O)O)cc4)cc3)cnc2n1.
What is the InChIKey of 4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid?
The InChIKey is NUXDNXKKRSNKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O4S/c23-19-18-20(30-22(24)29-19)27-12-16(28-18)11-26-15-5-3-14(4-6-15)21(31)25-10-9-13-1-7-17(8-2-13)35(32,33)34/h1-8,12,26H,9-11H2,(H,25,31)(H,32,33,34)(H4,23,24,27,29,30).
What are the key properties of 4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid?
4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid has a molecular weight of 494.54 g/mol, XLogP of 1.42, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]ethyl]benzenesulfonic acid is sourced from PubChem (CID 46913625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).