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-(methylideneamino)oxyacetamide

C35H53N9O6 — CID 129092770

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-(methylideneamino)oxyacetamide
SMILESC=NOCC(=O)NCCOCCOCCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1
InChIInChI=1S/C35H53N9O6/c1-4-5-6-29(24-45)39-34-33-30(40-35(36)41-34)9-12-44(33)23-28-21-27(8-7-26(28)2)22-42-13-15-43(16-14-42)32(47)10-17-48-19-20-49-18-11-38-31(46)25-50-37-3/h7-9,12,21,29,45H,3-6,10-11,13-20,22-25H2,1-2H3,(H,38,46)(H3,36,39,40,41)/t29-/m0/s1
InChIKeyOPEIYUCWWPVLPL-LJAQVGFWSA-N
MW695.87 g/mol
LogP2.15
Rot. Bonds22

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-(methylideneamino)oxyacetamide

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-(methylideneamino)oxyacetamide (PubChem CID 129092770) has the molecular formula C35H53N9O6 and a molecular weight of 695.87 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-(methylideneamino)oxyacetamide.

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-(methylideneamino)oxyacetamide
PubChem CID129092770
Molecular FormulaC35H53N9O6
Molecular Weight695.87 g/mol
Exact Mass695.41
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-(methylideneamino)oxyacetamide
SMILESC=NOCC(=O)NCCOCCOCCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1
InChIInChI=1S/C35H53N9O6/c1-4-5-6-29(24-45)39-34-33-30(40-35(36)41-34)9-12-44(33)23-28-21-27(8-7-26(28)2)22-42-13-15-43(16-14-42)32(47)10-17-48-19-20-49-18-11-38-31(46)25-50-37-3/h7-9,12,21,29,45H,3-6,10-11,13-20,22-25H2,1-2H3,(H,38,46)(H3,36,39,40,41)/t29-/m0/s1
InChIKeyOPEIYUCWWPVLPL-LJAQVGFWSA-N
XLogP2.15
TPSA181.69 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(methylideneamino)oxyacetamide 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-(methylideneamino)oxyacetamide?
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-(methylideneamino)oxyacetamide (CID 129092770) 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-(methylideneamino)oxyacetamide.
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-(methylideneamino)oxyacetamide?
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-(methylideneamino)oxyacetamide is C=NOCC(=O)NCCOCCOCCC(=O)N1CCN(Cc2ccc(C)c(Cn3ccc4nc(N)nc(N[C@H](CO)CCCC)c43)c2)CC1.
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-(methylideneamino)oxyacetamide?
The InChIKey is OPEIYUCWWPVLPL-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H53N9O6/c1-4-5-6-29(24-45)39-34-33-30(40-35(36)41-34)9-12-44(33)23-28-21-27(8-7-26(28)2)22-42-13-15-43(16-14-42)32(47)10-17-48-19-20-49-18-11-38-31(46)25-50-37-3/h7-9,12,21,29,45H,3-6,10-11,13-20,22-25H2,1-2H3,(H,38,46)(H3,36,39,40,41)/t29-/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-(methylideneamino)oxyacetamide?
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-(methylideneamino)oxyacetamide has a molecular weight of 695.87 g/mol, XLogP of 2.15, 22 rotatable bonds, 4 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-(methylideneamino)oxyacetamide is sourced from PubChem (CID 129092770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).