(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid

C57H67F2N15O10 — CID 171587062

IUPAC(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid
SMILESCc1nc2ccc(-c3ccc(N4CCN(CCOCCOCCOCCOCCOCCn5cc(CC[C@H](NC(=O)c6ccc(NCc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)nn5)CC4)nc3)cn2c1Cc1ccccc1OC(F)F
InChIInChI=1S/C57H67F2N15O10/c1-38-47(32-40-4-2-3-5-48(40)84-56(58)59)74-36-42(9-15-50(74)64-38)41-8-14-49(62-33-41)72-18-16-71(17-19-72)20-22-79-24-26-81-28-30-83-31-29-82-27-25-80-23-21-73-37-44(69-70-73)12-13-46(55(77)78)66-53(75)39-6-10-43(11-7-39)61-34-45-35-63-52-51(65-45)54(76)68-57(60)67-52/h2-11,14-15,33,35-37,46,56,61H,12-13,16-32,34H2,1H3,(H,66,75)(H,77,78)(H3,60,63,67,68,76)/t46-/m0/s1
InChIKeyXEAKRQDXCITLEO-DXQCBLCSSA-N
MW1160.25 g/mol
LogP4.43
Rot. Bonds33

About (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid

(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid (PubChem CID 171587062) has the molecular formula C57H67F2N15O10 and a molecular weight of 1160.25 g/mol. Its IUPAC name is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid
PubChem CID171587062
Molecular FormulaC57H67F2N15O10
Molecular Weight1160.25 g/mol
Exact Mass1159.52
IUPAC Name(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid
SMILESCc1nc2ccc(-c3ccc(N4CCN(CCOCCOCCOCCOCCOCCn5cc(CC[C@H](NC(=O)c6ccc(NCc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)nn5)CC4)nc3)cn2c1Cc1ccccc1OC(F)F
InChIInChI=1S/C57H67F2N15O10/c1-38-47(32-40-4-2-3-5-48(40)84-56(58)59)74-36-42(9-15-50(74)64-38)41-8-14-49(62-33-41)72-18-16-71(17-19-72)20-22-79-24-26-81-28-30-83-31-29-82-27-25-80-23-21-73-37-44(69-70-73)12-13-46(55(77)78)66-53(75)39-6-10-43(11-7-39)61-34-45-35-63-52-51(65-45)54(76)68-57(60)67-52/h2-11,14-15,33,35-37,46,56,61H,12-13,16-32,34H2,1H3,(H,66,75)(H,77,78)(H3,60,63,67,68,76)/t46-/m0/s1
InChIKeyXEAKRQDXCITLEO-DXQCBLCSSA-N
XLogP4.43
TPSA298.74 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.25
LogP ≤ 54.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10087188, Example 180
CID 121455556
US10087188, Example 181
CID 121461221
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-[[3-(2-oxopyrrolidin-1-yl)phenoxy]methyl]benzimidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid
CID 166558188
N-[2-methoxy-4-[8-methyl-3-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-methylindole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 53345197
6-fluoro-N-[4-[6-fluoro-1-[3-[4-fluoro-2-(2-piperazin-1-ylethoxy)phenyl]phenyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 57690025
N-[4-[1-[3-[2-[2-(dimethylamino)ethoxy]-4-fluorophenyl]phenyl]-6-fluoro-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
CID 57690157
1-[[3-[8-[3-[[7-Carboxy-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid
CID 87261247
Ethyl 1-[[3-[8-[3-[[7-ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylate
CID 87681410
1-[[3-[8-[3-[[7-Ethoxycarbonyl-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridin-1-yl]carbamoyl]phenoxy]octoxy]benzoyl]amino]-3-[3-methoxy-4-[(2,2,2-trifluoroacetyl)amino]benzoyl]imidazo[1,5-a]pyridine-7-carboxylic acid
CID 87681411
methyl (2S)-5-[3-[2-[2-[3-[4-[4-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-4-oxobutyl]triazol-1-yl]propoxy]ethoxy]ethoxy]propylamino]-2-[[4-[[2-(2-methylpropanoylamino)-4-oxo-3H-pteridin-6-yl]methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]-5-oxopentanoate
CID 136190156
N-[4-[1-[3-[2-[2-(dimethylamino)ethoxy]-4-fluorophenyl]phenyl]-6-methyl-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]cyclohexyl]-6-fluoroimidazo[1,2-a]pyridine-2-carboxamide
CID 143720093
(2S)-2-[[2,6-difluoro-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-[4-fluoro-2-methoxy-6-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-5-yl]propanoic acid
CID 146583548

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid?
The IUPAC name of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid (CID 171587062) is (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid is Cc1nc2ccc(-c3ccc(N4CCN(CCOCCOCCOCCOCCOCCn5cc(CC[C@H](NC(=O)c6ccc(NCc7cnc8nc(N)[nH]c(=O)c8n7)cc6)C(=O)O)nn5)CC4)nc3)cn2c1Cc1ccccc1OC(F)F.
What is the InChIKey of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid?
The InChIKey is XEAKRQDXCITLEO-DXQCBLCSSA-N. The full InChI is InChI=1S/C57H67F2N15O10/c1-38-47(32-40-4-2-3-5-48(40)84-56(58)59)74-36-42(9-15-50(74)64-38)41-8-14-49(62-33-41)72-18-16-71(17-19-72)20-22-79-24-26-81-28-30-83-31-29-82-27-25-80-23-21-73-37-44(69-70-73)12-13-46(55(77)78)66-53(75)39-6-10-43(11-7-39)61-34-45-35-63-52-51(65-45)54(76)68-57(60)67-52/h2-11,14-15,33,35-37,46,56,61H,12-13,16-32,34H2,1H3,(H,66,75)(H,77,78)(H3,60,63,67,68,76)/t46-/m0/s1.
What are the key properties of (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid?
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid has a molecular weight of 1160.25 g/mol, XLogP of 4.43, 33 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-[1-[2-[2-[2-[2-[2-[2-[4-[5-[3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylimidazo[1,2-a]pyridin-6-yl]-2-pyridinyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butanoic acid is sourced from PubChem (CID 171587062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).