N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide

C34H53N9O6 — CID 129092843

IUPACN-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide
SMILESCCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCOCCOCCNC(=O)CON)CC4)ccc3C)c12
InChIInChI=1S/C34H53N9O6/c1-3-4-5-28(23-44)38-33-32-29(39-34(35)40-33)8-11-43(32)22-27-20-26(7-6-25(27)2)21-41-12-14-42(15-13-41)31(46)9-16-47-18-19-48-17-10-37-30(45)24-49-36/h6-8,11,20,28,44H,3-5,9-10,12-19,21-24,36H2,1-2H3,(H,37,45)(H3,35,38,39,40)/t28-/m0/s1
InChIKeyNFFGRAPGKXIILK-NDEPHWFRSA-N
MW683.86 g/mol
LogP1.41
Rot. Bonds21

About N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide

N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide (PubChem CID 129092843) has the molecular formula C34H53N9O6 and a molecular weight of 683.86 g/mol. Its IUPAC name is N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide.

Molecular Properties

Compound NameN-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide
PubChem CID129092843
Molecular FormulaC34H53N9O6
Molecular Weight683.86 g/mol
Exact Mass683.41
IUPAC NameN-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide
SMILESCCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCOCCOCCNC(=O)CON)CC4)ccc3C)c12
InChIInChI=1S/C34H53N9O6/c1-3-4-5-28(23-44)38-33-32-29(39-34(35)40-33)8-11-43(32)22-27-20-26(7-6-25(27)2)21-41-12-14-42(15-13-41)31(46)9-16-47-18-19-48-17-10-37-30(45)24-49-36/h6-8,11,20,28,44H,3-5,9-10,12-19,21-24,36H2,1-2H3,(H,37,45)(H3,35,38,39,40)/t28-/m0/s1
InChIKeyNFFGRAPGKXIILK-NDEPHWFRSA-N
XLogP1.41
TPSA195.35 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.86
LogP ≤ 51.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide?
The IUPAC name of N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide (CID 129092843) is N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide.
What is the SMILES notation for N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide?
The canonical SMILES for N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide is CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCOCCOCCNC(=O)CON)CC4)ccc3C)c12.
What is the InChIKey of N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide?
The InChIKey is NFFGRAPGKXIILK-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H53N9O6/c1-3-4-5-28(23-44)38-33-32-29(39-34(35)40-33)8-11-43(32)22-27-20-26(7-6-25(27)2)21-41-12-14-42(15-13-41)31(46)9-16-47-18-19-48-17-10-37-30(45)24-49-36/h6-8,11,20,28,44H,3-5,9-10,12-19,21-24,36H2,1-2H3,(H,37,45)(H3,35,38,39,40)/t28-/m0/s1.
What are the key properties of N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide?
N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide has a molecular weight of 683.86 g/mol, XLogP of 1.41, 21 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-[4-[[3-[[2-amino-4-[[(2S)-1-hydroxyhexan-2-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-aminooxyacetamide is sourced from PubChem (CID 129092843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).