N-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide

C29H34N8O2 — CID 127033645

IUPACN-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2nc(C(=O)N3CCN(CCCc4ccccc4)CC3)[nH]c12
InChIInChI=1S/C29H34N8O2/c1-21(38)30-14-15-31-26-24-27(34-25(33-26)23-12-6-3-7-13-23)35-28(32-24)29(39)37-19-17-36(18-20-37)16-8-11-22-9-4-2-5-10-22/h2-7,9-10,12-13H,8,11,14-20H2,1H3,(H,30,38)(H2,31,32,33,34,35)
InChIKeyKBMDKBYCXHDEFF-UHFFFAOYSA-N
MW526.65 g/mol
LogP2.96
Rot. Bonds10

About N-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide

N-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide (PubChem CID 127033645) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is N-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide
PubChem CID127033645
Molecular FormulaC29H34N8O2
Molecular Weight526.65 g/mol
Exact Mass526.28
IUPAC NameN-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(-c2ccccc2)nc2nc(C(=O)N3CCN(CCCc4ccccc4)CC3)[nH]c12
InChIInChI=1S/C29H34N8O2/c1-21(38)30-14-15-31-26-24-27(34-25(33-26)23-12-6-3-7-13-23)35-28(32-24)29(39)37-19-17-36(18-20-37)16-8-11-22-9-4-2-5-10-22/h2-7,9-10,12-13H,8,11,14-20H2,1H3,(H,30,38)(H2,31,32,33,34,35)
InChIKeyKBMDKBYCXHDEFF-UHFFFAOYSA-N
XLogP2.96
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.65
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide (CID 127033645) is N-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(-c2ccccc2)nc2nc(C(=O)N3CCN(CCCc4ccccc4)CC3)[nH]c12.
What is the InChIKey of N-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide?
The InChIKey is KBMDKBYCXHDEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-21(38)30-14-15-31-26-24-27(34-25(33-26)23-12-6-3-7-13-23)35-28(32-24)29(39)37-19-17-36(18-20-37)16-8-11-22-9-4-2-5-10-22/h2-7,9-10,12-13H,8,11,14-20H2,1H3,(H,30,38)(H2,31,32,33,34,35).
What are the key properties of N-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide?
N-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide has a molecular weight of 526.65 g/mol, XLogP of 2.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-phenyl-8-[4-(3-phenylpropyl)piperazine-1-carbonyl]-7H-purin-6-yl]amino]ethyl]acetamide is sourced from PubChem (CID 127033645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).