(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[4-[2-[2-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

C53H63FN18O8 — CID 102584260

About (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[4-[2-[2-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[4-[2-[2-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (PubChem CID 102584260) has the molecular formula C53H63FN18O8 and a molecular weight of 1099.20 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[4-[2-[2-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[4-[2-[2-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 102584260
• Molecular Formula: C53H63FN18O8
• Molecular Weight: 1099.20 g/mol
• Exact Mass: 1098.51
• IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[4-[2-[2-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
• SMILES: CN(C)Cc1ccn2c(-c3ccnc(NCCOCCOCc4cn(CCOCCOCCNC(=O)CC[C@H](NC(=O)c5ccc(N(C)Cc6cnc7nc(N)nc(N)c7n6)cc5)C(=O)O)nn4)n3)c(-c3ccc(F)cc3)nc2c1
• InChI: InChI=1S/C53H63FN18O8/c1-69(2)30-34-15-19-72-43(28-34)64-45(35-4-8-37(54)9-5-35)47(72)41-14-16-58-53(63-41)59-18-22-78-26-27-80-33-39-32-71(68-67-39)20-23-79-25-24-77-21-17-57-44(73)13-12-42(51(75)76)62-50(74)36-6-10-40(11-7-36)70(3)31-38-29-60-49-46(61-38)48(55)65-52(56)66-49/h4-11,14-16,19,28-29,32,42H,12-13,17-18,20-27,30-31,33H2,1-3H3,(H,57,73)(H,62,74)(H,75,76)(H,58,59,63)(H4,55,56,60,65,66)/t42-/m0/s1
• InChIKey: LJCKXKSEJMLZPR-WBCKFURZSA-N
• XLogP: 3.24
• TPSA: 328.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.20
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[4-[2-[2-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[4-[2-[2-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid (CID 102584260) is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[4-[2-[2-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[4-[2-[2-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[4-[2-[2-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is CN(C)Cc1ccn2c(-c3ccnc(NCCOCCOCc4cn(CCOCCOCCNC(=O)CC[C@H](NC(=O)c5ccc(N(C)Cc6cnc7nc(N)nc(N)c7n6)cc5)C(=O)O)nn4)n3)c(-c3ccc(F)cc3)nc2c1.

What is the InChIKey of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[4-[2-[2-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is LJCKXKSEJMLZPR-WBCKFURZSA-N. The full InChI is InChI=1S/C53H63FN18O8/c1-69(2)30-34-15-19-72-43(28-34)64-45(35-4-8-37(54)9-5-35)47(72)41-14-16-58-53(63-41)59-18-22-78-26-27-80-33-39-32-71(68-67-39)20-23-79-25-24-77-21-17-57-44(73)13-12-42(51(75)76)62-50(74)36-6-10-40(11-7-36)70(3)31-38-29-60-49-46(61-38)48(55)65-52(56)66-49/h4-11,14-16,19,28-29,32,42H,12-13,17-18,20-27,30-31,33H2,1-3H3,(H,57,73)(H,62,74)(H,75,76)(H,58,59,63)(H4,55,56,60,65,66)/t42-/m0/s1.

What are the key properties of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[4-[2-[2-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid?

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[4-[2-[2-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 1099.20 g/mol, XLogP of 3.24, 31 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-[2-[2-[2-[4-[2-[2-[[4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 102584260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).