2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid

C22H23N7O5 — CID 153073805

IUPAC2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid
SMILESC=CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C22H23N7O5/c1-2-29(11-12-9-15-18(23)27-22(24)28-19(15)25-10-12)14-5-3-13(4-6-14)20(32)26-16(21(33)34)7-8-17(30)31/h2-6,9-10,16H,1,7-8,11H2,(H,26,32)(H,30,31)(H,33,34)(H4,23,24,25,27,28)
InChIKeyVLWPTJGNLBPCGX-UHFFFAOYSA-N
MW465.47 g/mol
LogP1.39
Rot. Bonds10

About 2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid

2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid (PubChem CID 153073805) has the molecular formula C22H23N7O5 and a molecular weight of 465.47 g/mol. Its IUPAC name is 2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid
PubChem CID153073805
Molecular FormulaC22H23N7O5
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Name2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid
SMILESC=CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIInChI=1S/C22H23N7O5/c1-2-29(11-12-9-15-18(23)27-22(24)28-19(15)25-10-12)14-5-3-13(4-6-14)20(32)26-16(21(33)34)7-8-17(30)31/h2-6,9-10,16H,1,7-8,11H2,(H,26,32)(H,30,31)(H,33,34)(H4,23,24,25,27,28)
InChIKeyVLWPTJGNLBPCGX-UHFFFAOYSA-N
XLogP1.39
TPSA197.65 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid with MolForge

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Related Compounds

methyl (2S)-2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoyl]amino]-5-(1,3-dioxoisoindol-2-yl)pentanoate
CID 10603596
(2S)-2-[[6-[1-(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]pyridine-3-carbonyl]amino]pentanedioic acid
CID 67764735
2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid;hydrochloride
CID 18185873
(2S)-2-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102388123
carbamic acid;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220552
carbamic acid;2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 90220553
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]benzoyl]amino]pentanedioic acid
CID 21144557
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026478
(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butanoyl]amino]pentanedioic acid
CID 102026477
(2S)-2-[[4-[(2,4-diamino-5-propylpyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 10255227
(2R)-2-[[4-[[(2,4-diaminopteridin-6-yl)amino]methyl]benzoyl]amino]pentanedioic acid
CID 92527302
(2S)-2-[[4-[(2,4-diaminoquinazolin-6-yl)methyl-methylamino]benzoyl]amino]-6-methyl-5-oxoheptanoic acid
CID 164762887

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid (CID 153073805) is 2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid is C=CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid?
The InChIKey is VLWPTJGNLBPCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O5/c1-2-29(11-12-9-15-18(23)27-22(24)28-19(15)25-10-12)14-5-3-13(4-6-14)20(32)26-16(21(33)34)7-8-17(30)31/h2-6,9-10,16H,1,7-8,11H2,(H,26,32)(H,30,31)(H,33,34)(H4,23,24,25,27,28).
What are the key properties of 2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid?
2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid has a molecular weight of 465.47 g/mol, XLogP of 1.39, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)methyl-ethenylamino]benzoyl]amino]pentanedioic acid is sourced from PubChem (CID 153073805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).