N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide

C32H47N9O4 — CID 129092758

IUPACN-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide
SMILESC=NOCC(=O)NCCOCCC(=O)N1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(C)c2)CC1
InChIInChI=1S/C32H47N9O4/c1-4-5-6-11-36-31-30-27(37-32(33)38-31)9-13-41(30)22-26-8-7-25(20-24(26)2)21-39-14-16-40(17-15-39)29(43)10-18-44-19-12-35-28(42)23-45-34-3/h7-9,13,20H,3-6,10-12,14-19,21-23H2,1-2H3,(H,35,42)(H3,33,36,37,38)
InChIKeyVXJGXAHRCHWBRC-UHFFFAOYSA-N
MW621.79 g/mol
LogP2.77
Rot. Bonds18

About N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide

N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide (PubChem CID 129092758) has the molecular formula C32H47N9O4 and a molecular weight of 621.79 g/mol. Its IUPAC name is N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide.

Molecular Properties

Compound NameN-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide
PubChem CID129092758
Molecular FormulaC32H47N9O4
Molecular Weight621.79 g/mol
Exact Mass621.38
IUPAC NameN-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide
SMILESC=NOCC(=O)NCCOCCC(=O)N1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(C)c2)CC1
InChIInChI=1S/C32H47N9O4/c1-4-5-6-11-36-31-30-27(37-32(33)38-31)9-13-41(30)22-26-8-7-25(20-24(26)2)21-39-14-16-40(17-15-39)29(43)10-18-44-19-12-35-28(42)23-45-34-3/h7-9,13,20H,3-6,10-12,14-19,21-23H2,1-2H3,(H,35,42)(H3,33,36,37,38)
InChIKeyVXJGXAHRCHWBRC-UHFFFAOYSA-N
XLogP2.77
TPSA152.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.79
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide?
The IUPAC name of N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide (CID 129092758) is N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide.
What is the SMILES notation for N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide?
The canonical SMILES for N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide is C=NOCC(=O)NCCOCCC(=O)N1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(C)c2)CC1.
What is the InChIKey of N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide?
The InChIKey is VXJGXAHRCHWBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N9O4/c1-4-5-6-11-36-31-30-27(37-32(33)38-31)9-13-41(30)22-26-8-7-25(20-24(26)2)21-39-14-16-40(17-15-39)29(43)10-18-44-19-12-35-28(42)23-45-34-3/h7-9,13,20H,3-6,10-12,14-19,21-23H2,1-2H3,(H,35,42)(H3,33,36,37,38).
What are the key properties of N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide?
N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide has a molecular weight of 621.79 g/mol, XLogP of 2.77, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2-(methylideneamino)oxyacetamide is sourced from PubChem (CID 129092758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).