2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one

C21H29N7O — CID 135445239

IUPAC2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one
SMILESCC1CN(CCCCn2cnc3c(=O)[nH]c(Nc4ccccc4)nc32)CC(C)N1
InChIInChI=1S/C21H29N7O/c1-15-12-27(13-16(2)23-15)10-6-7-11-28-14-22-18-19(28)25-21(26-20(18)29)24-17-8-4-3-5-9-17/h3-5,8-9,14-16,23H,6-7,10-13H2,1-2H3,(H2,24,25,26,29)
InChIKeySIEXHGADVYZANN-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.33
Rot. Bonds7

About 2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one

2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one (PubChem CID 135445239) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one
PubChem CID135445239
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one
SMILESCC1CN(CCCCn2cnc3c(=O)[nH]c(Nc4ccccc4)nc32)CC(C)N1
InChIInChI=1S/C21H29N7O/c1-15-12-27(13-16(2)23-15)10-6-7-11-28-14-22-18-19(28)25-21(26-20(18)29)24-17-8-4-3-5-9-17/h3-5,8-9,14-16,23H,6-7,10-13H2,1-2H3,(H2,24,25,26,29)
InChIKeySIEXHGADVYZANN-UHFFFAOYSA-N
XLogP2.33
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.33
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 2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one?
The IUPAC name of 2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one (CID 135445239) is 2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one.
What is the SMILES notation for 2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one?
The canonical SMILES for 2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one is CC1CN(CCCCn2cnc3c(=O)[nH]c(Nc4ccccc4)nc32)CC(C)N1.
What is the InChIKey of 2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one?
The InChIKey is SIEXHGADVYZANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-15-12-27(13-16(2)23-15)10-6-7-11-28-14-22-18-19(28)25-21(26-20(18)29)24-17-8-4-3-5-9-17/h3-5,8-9,14-16,23H,6-7,10-13H2,1-2H3,(H2,24,25,26,29).
What are the key properties of 2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one?
2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one has a molecular weight of 395.51 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9-[4-(3,5-dimethylpiperazin-1-yl)butyl]-1H-purin-6-one is sourced from PubChem (CID 135445239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).