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

C33H51N9O4 — CID 129092766

IUPACN-[2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide
SMILESC=NOCC(=O)NCCOCCOCCN1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(C)c2)CC1
InChIInChI=1S/C33H51N9O4/c1-4-5-6-10-37-32-31-29(38-33(34)39-32)9-12-42(31)24-28-8-7-27(22-26(28)2)23-41-15-13-40(14-16-41)17-19-45-21-20-44-18-11-36-30(43)25-46-35-3/h7-9,12,22H,3-6,10-11,13-21,23-25H2,1-2H3,(H,36,43)(H3,34,37,38,39)
InChIKeyULWALLICYSEZGF-UHFFFAOYSA-N
MW637.83 g/mol
LogP2.87
Rot. Bonds21

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

N-[2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide (PubChem CID 129092766) has the molecular formula C33H51N9O4 and a molecular weight of 637.83 g/mol. Its IUPAC name is N-[2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide.

Molecular Properties

Compound NameN-[2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide
PubChem CID129092766
Molecular FormulaC33H51N9O4
Molecular Weight637.83 g/mol
Exact Mass637.41
IUPAC NameN-[2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide
SMILESC=NOCC(=O)NCCOCCOCCN1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(C)c2)CC1
InChIInChI=1S/C33H51N9O4/c1-4-5-6-10-37-32-31-29(38-33(34)39-32)9-12-42(31)24-28-8-7-27(22-26(28)2)23-41-15-13-40(14-16-41)17-19-45-21-20-44-18-11-36-30(43)25-46-35-3/h7-9,12,22H,3-6,10-11,13-21,23-25H2,1-2H3,(H,36,43)(H3,34,37,38,39)
InChIKeyULWALLICYSEZGF-UHFFFAOYSA-N
XLogP2.87
TPSA144.39 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.83
LogP ≤ 52.87
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide?
The IUPAC name of N-[2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide (CID 129092766) is N-[2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide.
What is the SMILES notation for N-[2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide?
The canonical SMILES for N-[2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide is C=NOCC(=O)NCCOCCOCCN1CCN(Cc2ccc(Cn3ccc4nc(N)nc(NCCCCC)c43)c(C)c2)CC1.
What is the InChIKey of N-[2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide?
The InChIKey is ULWALLICYSEZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N9O4/c1-4-5-6-10-37-32-31-29(38-33(34)39-32)9-12-42(31)24-28-8-7-27(22-26(28)2)23-41-15-13-40(14-16-41)17-19-45-21-20-44-18-11-36-30(43)25-46-35-3/h7-9,12,22H,3-6,10-11,13-21,23-25H2,1-2H3,(H,36,43)(H3,34,37,38,39).
What are the key properties of N-[2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide?
N-[2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide has a molecular weight of 637.83 g/mol, XLogP of 2.87, 21 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[4-[[4-[[2-amino-4-(pentylamino)pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-3-methylphenyl]methyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-(methylideneamino)oxyacetamide is sourced from PubChem (CID 129092766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).