2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-(trifluoromethoxy)benzoyl]amino]pentanedioic acid

C23H21F3N8O6 — CID 58601084

IUPAC2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-(trifluoromethoxy)benzoyl]amino]pentanedioic acid
SMILESC#CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C23H21F3N8O6/c1-2-7-34(10-12-9-29-19-17(30-12)18(27)32-22(28)33-19)14-5-3-11(8-15(14)40-23(24,25)26)20(37)31-13(21(38)39)4-6-16(35)36/h1,3,5,8-9,13H,4,6-7,10H2,(H,31,37)(H,35,36)(H,38,39)(H4,27,28,29,32,33)
InChIKeyJXXDXDQMKMJNIP-UHFFFAOYSA-N
MW562.47 g/mol
LogP1.17
Rot. Bonds11

About 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-(trifluoromethoxy)benzoyl]amino]pentanedioic acid

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-(trifluoromethoxy)benzoyl]amino]pentanedioic acid (PubChem CID 58601084) has the molecular formula C23H21F3N8O6 and a molecular weight of 562.47 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-(trifluoromethoxy)benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-(trifluoromethoxy)benzoyl]amino]pentanedioic acid
PubChem CID58601084
Molecular FormulaC23H21F3N8O6
Molecular Weight562.47 g/mol
Exact Mass562.15
IUPAC Name2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-(trifluoromethoxy)benzoyl]amino]pentanedioic acid
SMILESC#CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C23H21F3N8O6/c1-2-7-34(10-12-9-29-19-17(30-12)18(27)32-22(28)33-19)14-5-3-11(8-15(14)40-23(24,25)26)20(37)31-13(21(38)39)4-6-16(35)36/h1,3,5,8-9,13H,4,6-7,10H2,(H,31,37)(H,35,36)(H,38,39)(H4,27,28,29,32,33)
InChIKeyJXXDXDQMKMJNIP-UHFFFAOYSA-N
XLogP1.17
TPSA219.77 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.47
LogP ≤ 51.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-(trifluoromethoxy)benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-(trifluoromethoxy)benzoyl]amino]pentanedioic acid (CID 58601084) is 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-(trifluoromethoxy)benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-(trifluoromethoxy)benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-(trifluoromethoxy)benzoyl]amino]pentanedioic acid is C#CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1OC(F)(F)F.
What is the InChIKey of 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-(trifluoromethoxy)benzoyl]amino]pentanedioic acid?
The InChIKey is JXXDXDQMKMJNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N8O6/c1-2-7-34(10-12-9-29-19-17(30-12)18(27)32-22(28)33-19)14-5-3-11(8-15(14)40-23(24,25)26)20(37)31-13(21(38)39)4-6-16(35)36/h1,3,5,8-9,13H,4,6-7,10H2,(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-prop-2-ynylamino]-3-(trifluoromethoxy)benzoyl]amino]pentanedioic acid?
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-(trifluoromethoxy)benzoyl]amino]pentanedioic acid has a molecular weight of 562.47 g/mol, XLogP of 1.17, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-prop-2-ynylamino]-3-(trifluoromethoxy)benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 58601084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).