N-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide

C25H34N6O2 — CID 162656701

IUPACN-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide
SMILESCCCCCCCC(=O)Nc1nc2[nH]cc(CN3CCN(c4ccccc4)CC3)c2c(=O)[nH]1
InChIInChI=1S/C25H34N6O2/c1-2-3-4-5-9-12-21(32)27-25-28-23-22(24(33)29-25)19(17-26-23)18-30-13-15-31(16-14-30)20-10-7-6-8-11-20/h6-8,10-11,17H,2-5,9,12-16,18H2,1H3,(H3,26,27,28,29,32,33)
InChIKeyJUPCUICUDQJENU-UHFFFAOYSA-N
MW450.59 g/mol
LogP3.87
Rot. Bonds10

About N-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide

N-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide (PubChem CID 162656701) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide.

Molecular Properties

Compound NameN-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide
PubChem CID162656701
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC NameN-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide
SMILESCCCCCCCC(=O)Nc1nc2[nH]cc(CN3CCN(c4ccccc4)CC3)c2c(=O)[nH]1
InChIInChI=1S/C25H34N6O2/c1-2-3-4-5-9-12-21(32)27-25-28-23-22(24(33)29-25)19(17-26-23)18-30-13-15-31(16-14-30)20-10-7-6-8-11-20/h6-8,10-11,17H,2-5,9,12-16,18H2,1H3,(H3,26,27,28,29,32,33)
InChIKeyJUPCUICUDQJENU-UHFFFAOYSA-N
XLogP3.87
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-oxo-5-(piperidin-1-ylmethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide
CID 162658876
tert-butyl N-[1-[[2-(octanoylamino)-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
CID 162655259
N-(1H-benzimidazol-2-yl)undecanamide
CID 5093764
4-(1H-indol-3-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]butanamide
CID 39173364
4-(1H-benzimidazol-2-yl)-N-[[2-[(4-phenylpiperazin-1-yl)methyl]phenyl]methyl]butanamide
CID 36554051
N-[4-(4-fluorophenyl)piperazin-1-yl]hexadecanamide
CID 46230417
N-[4-(4-phenylpiperazine-1-carbonyl)phenyl]pentanamide
CID 4630313
N-phenylheptatetracontanamide
CID 150503307
N-phenylpentacosanamide
CID 19025260
2-(4-butylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 38809706
2-(4-benzylpiperazin-1-yl)-5-hexyl-4-methyl-1H-pyrimidin-6-one
CID 135762180
N-[4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]phenyl]pentanamide
CID 112984571

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide?
The IUPAC name of N-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide (CID 162656701) is N-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide.
What is the SMILES notation for N-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide?
The canonical SMILES for N-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide is CCCCCCCC(=O)Nc1nc2[nH]cc(CN3CCN(c4ccccc4)CC3)c2c(=O)[nH]1.
What is the InChIKey of N-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide?
The InChIKey is JUPCUICUDQJENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-2-3-4-5-9-12-21(32)27-25-28-23-22(24(33)29-25)19(17-26-23)18-30-13-15-31(16-14-30)20-10-7-6-8-11-20/h6-8,10-11,17H,2-5,9,12-16,18H2,1H3,(H3,26,27,28,29,32,33).
What are the key properties of N-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide?
N-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide has a molecular weight of 450.59 g/mol, XLogP of 3.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-5-[(4-phenylpiperazin-1-yl)methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-2-yl]octanamide is sourced from PubChem (CID 162656701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).