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

C34H51N9O5 — CID 129092763

IUPACN-[2-[2-[3-[4-[[3-[[2-amino-4-(pentylamino)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(NCCCCC)c43)c2)CC1
InChIInChI=1S/C34H51N9O5/c1-4-5-6-11-38-33-32-29(39-34(35)40-33)9-13-43(32)24-28-22-27(8-7-26(28)2)23-41-14-16-42(17-15-41)31(45)10-18-46-20-21-47-19-12-37-30(44)25-48-36-3/h7-9,13,22H,3-6,10-12,14-21,23-25H2,1-2H3,(H,37,44)(H3,35,38,39,40)
InChIKeyBDQGQXDZZFVSJG-UHFFFAOYSA-N
MW665.84 g/mol
LogP2.79
Rot. Bonds21

About N-[2-[2-[3-[4-[[3-[[2-amino-4-(pentylamino)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-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide (PubChem CID 129092763) has the molecular formula C34H51N9O5 and a molecular weight of 665.84 g/mol. Its IUPAC name is N-[2-[2-[3-[4-[[3-[[2-amino-4-(pentylamino)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-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide
PubChem CID129092763
Molecular FormulaC34H51N9O5
Molecular Weight665.84 g/mol
Exact Mass665.40
IUPAC NameN-[2-[2-[3-[4-[[3-[[2-amino-4-(pentylamino)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(NCCCCC)c43)c2)CC1
InChIInChI=1S/C34H51N9O5/c1-4-5-6-11-38-33-32-29(39-34(35)40-33)9-13-43(32)24-28-22-27(8-7-26(28)2)23-41-14-16-42(17-15-41)31(45)10-18-46-20-21-47-19-12-37-30(44)25-48-36-3/h7-9,13,22H,3-6,10-12,14-21,23-25H2,1-2H3,(H,37,44)(H3,35,38,39,40)
InChIKeyBDQGQXDZZFVSJG-UHFFFAOYSA-N
XLogP2.79
TPSA161.46 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-(pentylamino)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-(pentylamino)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-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide (CID 129092763) is N-[2-[2-[3-[4-[[3-[[2-amino-4-(pentylamino)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-(pentylamino)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-(pentylamino)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(NCCCCC)c43)c2)CC1.
What is the InChIKey of N-[2-[2-[3-[4-[[3-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-methylphenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide?
The InChIKey is BDQGQXDZZFVSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N9O5/c1-4-5-6-11-38-33-32-29(39-34(35)40-33)9-13-43(32)24-28-22-27(8-7-26(28)2)23-41-14-16-42(17-15-41)31(45)10-18-46-20-21-47-19-12-37-30(44)25-48-36-3/h7-9,13,22H,3-6,10-12,14-21,23-25H2,1-2H3,(H,37,44)(H3,35,38,39,40).
What are the key properties of N-[2-[2-[3-[4-[[3-[[2-amino-4-(pentylamino)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-(pentylamino)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 665.84 g/mol, XLogP of 2.79, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-[4-[[3-[[2-amino-4-(pentylamino)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 129092763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).