8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione

C22H30ClFN6O2 — CID 73329021

IUPAC8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCN1C(N2CCN(Cc3c(F)cccc3Cl)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C22H30ClFN6O2/c1-3-4-5-9-30-18-19(27(2)22(32)26-20(18)31)25-21(30)29-12-10-28(11-13-29)14-15-16(23)7-6-8-17(15)24/h6-8,18-19H,3-5,9-14H2,1-2H3,(H,26,31,32)
InChIKeyWPVCHCDPRUVABG-UHFFFAOYSA-N
MW464.97 g/mol
LogP2.33
Rot. Bonds6

About 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione

8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione (PubChem CID 73329021) has the molecular formula C22H30ClFN6O2 and a molecular weight of 464.97 g/mol. Its IUPAC name is 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
PubChem CID73329021
Molecular FormulaC22H30ClFN6O2
Molecular Weight464.97 g/mol
Exact Mass464.21
IUPAC Name8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
SMILESCCCCCN1C(N2CCN(Cc3c(F)cccc3Cl)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C22H30ClFN6O2/c1-3-4-5-9-30-18-19(27(2)22(32)26-20(18)31)25-21(30)29-12-10-28(11-13-29)14-15-16(23)7-6-8-17(15)24/h6-8,18-19H,3-5,9-14H2,1-2H3,(H,26,31,32)
InChIKeyWPVCHCDPRUVABG-UHFFFAOYSA-N
XLogP2.33
TPSA71.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 73329024
8-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 74751234
8-(4-ethylpiperazin-1-yl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78379500
7-butyl-3-methyl-8-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73327360
8-(4-butylpiperazin-1-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73328455
3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78302977
2-[4-(7-hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetamide
CID 73282258
7-benzyl-3-methyl-8-(4-propylpiperazin-1-yl)-4,5-dihydropurine-2,6-dione
CID 74688180
7-hexadecyl-3-methyl-8-morpholin-4-yl-4,5-dihydropurine-2,6-dione
CID 78303401
3-methyl-7-(3-phenylpropyl)-8-[4-(3-phenylpropyl)piperazin-1-yl]-4,5-dihydropurine-2,6-dione
CID 73328470
8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73329035
8-(4-benzylpiperazin-1-yl)-7-[3-[8-(4-benzylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]-2-methylpropyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 156589953

Frequently Asked Questions

What is the IUPAC name of 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione (CID 73329021) is 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione is CCCCCN1C(N2CCN(Cc3c(F)cccc3Cl)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione?
The InChIKey is WPVCHCDPRUVABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFN6O2/c1-3-4-5-9-30-18-19(27(2)22(32)26-20(18)31)25-21(30)29-12-10-28(11-13-29)14-15-16(23)7-6-8-17(15)24/h6-8,18-19H,3-5,9-14H2,1-2H3,(H,26,31,32).
What are the key properties of 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione?
8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione has a molecular weight of 464.97 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73329021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).