3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one

C32H50N8O4 — CID 129092840

IUPAC3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one
SMILESCCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCOCCOCCN)CC4)ccc3C)c12
InChIInChI=1S/C32H50N8O4/c1-3-4-5-27(23-41)35-31-30-28(36-32(34)37-31)8-11-40(30)22-26-20-25(7-6-24(26)2)21-38-12-14-39(15-13-38)29(42)9-16-43-18-19-44-17-10-33/h6-8,11,20,27,41H,3-5,9-10,12-19,21-23,33H2,1-2H3,(H3,34,35,36,37)/t27-/m0/s1
InChIKeyBKBMCNDDWLPMQN-MHZLTWQESA-N
MW610.80 g/mol
LogP2.36
Rot. Bonds18

About 3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one

3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one (PubChem CID 129092840) has the molecular formula C32H50N8O4 and a molecular weight of 610.80 g/mol. Its IUPAC name is 3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one.

Molecular Properties

Compound Name3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one
PubChem CID129092840
Molecular FormulaC32H50N8O4
Molecular Weight610.80 g/mol
Exact Mass610.40
IUPAC Name3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one
SMILESCCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCOCCOCCN)CC4)ccc3C)c12
InChIInChI=1S/C32H50N8O4/c1-3-4-5-27(23-41)35-31-30-28(36-32(34)37-31)8-11-40(30)22-26-20-25(7-6-24(26)2)21-38-12-14-39(15-13-38)29(42)9-16-43-18-19-44-17-10-33/h6-8,11,20,27,41H,3-5,9-10,12-19,21-23,33H2,1-2H3,(H3,34,35,36,37)/t27-/m0/s1
InChIKeyBKBMCNDDWLPMQN-MHZLTWQESA-N
XLogP2.36
TPSA157.02 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one?
The IUPAC name of 3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one (CID 129092840) is 3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one.
What is the SMILES notation for 3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one?
The canonical SMILES for 3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one is CCCC[C@@H](CO)Nc1nc(N)nc2ccn(Cc3cc(CN4CCN(C(=O)CCOCCOCCN)CC4)ccc3C)c12.
What is the InChIKey of 3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one?
The InChIKey is BKBMCNDDWLPMQN-MHZLTWQESA-N. The full InChI is InChI=1S/C32H50N8O4/c1-3-4-5-27(23-41)35-31-30-28(36-32(34)37-31)8-11-40(30)22-26-20-25(7-6-24(26)2)21-38-12-14-39(15-13-38)29(42)9-16-43-18-19-44-17-10-33/h6-8,11,20,27,41H,3-5,9-10,12-19,21-23,33H2,1-2H3,(H3,34,35,36,37)/t27-/m0/s1.
What are the key properties of 3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one?
3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one has a molecular weight of 610.80 g/mol, XLogP of 2.36, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminoethoxy)ethoxy]-1-[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]propan-1-one is sourced from PubChem (CID 129092840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).