6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one

C22H28F3N7O2 — CID 25069542

IUPAC6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one
SMILESCN1CCN(Cc2ccc(Cn3c(=O)[nH]c4c(N)nc(OCCCC(F)(F)F)nc43)cc2)CC1
InChIInChI=1S/C22H28F3N7O2/c1-30-8-10-31(11-9-30)13-15-3-5-16(6-4-15)14-32-19-17(27-21(32)33)18(26)28-20(29-19)34-12-2-7-22(23,24)25/h3-6H,2,7-14H2,1H3,(H,27,33)(H2,26,28,29)
InChIKeySNKZRBOPRROCKY-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.22
Rot. Bonds8

About 6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one

6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one (PubChem CID 25069542) has the molecular formula C22H28F3N7O2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one
PubChem CID25069542
Molecular FormulaC22H28F3N7O2
Molecular Weight479.51 g/mol
Exact Mass479.23
IUPAC Name6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one
SMILESCN1CCN(Cc2ccc(Cn3c(=O)[nH]c4c(N)nc(OCCCC(F)(F)F)nc43)cc2)CC1
InChIInChI=1S/C22H28F3N7O2/c1-30-8-10-31(11-9-30)13-15-3-5-16(6-4-15)14-32-19-17(27-21(32)33)18(26)28-20(29-19)34-12-2-7-22(23,24)25/h3-6H,2,7-14H2,1H3,(H,27,33)(H2,26,28,29)
InChIKeySNKZRBOPRROCKY-UHFFFAOYSA-N
XLogP2.22
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one (CID 25069542) is 6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one is CN1CCN(Cc2ccc(Cn3c(=O)[nH]c4c(N)nc(OCCCC(F)(F)F)nc43)cc2)CC1.
What is the InChIKey of 6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one?
The InChIKey is SNKZRBOPRROCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N7O2/c1-30-8-10-31(11-9-30)13-15-3-5-16(6-4-15)14-32-19-17(27-21(32)33)18(26)28-20(29-19)34-12-2-7-22(23,24)25/h3-6H,2,7-14H2,1H3,(H,27,33)(H2,26,28,29).
What are the key properties of 6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one?
6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one has a molecular weight of 479.51 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-2-(4,4,4-trifluorobutoxy)-7H-purin-8-one is sourced from PubChem (CID 25069542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).