8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine

C32H34ClFN8O — CID 54760030

IUPAC8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine
SMILESCC(C)n1c(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C32H34ClFN8O/c1-21(2)42-30-28(19-35-31(39-30)36-24-7-10-26(11-8-24)41-15-13-40(3)14-16-41)38-32(42)37-25-9-12-29(27(33)18-25)43-20-22-5-4-6-23(34)17-22/h4-12,17-19,21H,13-16,20H2,1-3H3,(H,37,38)(H,35,36,39)
InChIKeyVSRRLIKKZGFAMN-UHFFFAOYSA-N
MW601.13 g/mol
LogP7.02
Rot. Bonds9

About 8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine

8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine (PubChem CID 54760030) has the molecular formula C32H34ClFN8O and a molecular weight of 601.13 g/mol. Its IUPAC name is 8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine.

Molecular Properties

Compound Name8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine
PubChem CID54760030
Molecular FormulaC32H34ClFN8O
Molecular Weight601.13 g/mol
Exact Mass600.25
IUPAC Name8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine
SMILESCC(C)n1c(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIInChI=1S/C32H34ClFN8O/c1-21(2)42-30-28(19-35-31(39-30)36-24-7-10-26(11-8-24)41-15-13-40(3)14-16-41)38-32(42)37-25-9-12-29(27(33)18-25)43-20-22-5-4-6-23(34)17-22/h4-12,17-19,21H,13-16,20H2,1-3H3,(H,37,38)(H,35,36,39)
InChIKeyVSRRLIKKZGFAMN-UHFFFAOYSA-N
XLogP7.02
TPSA83.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.13
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine?
The IUPAC name of 8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine (CID 54760030) is 8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine.
What is the SMILES notation for 8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine?
The canonical SMILES for 8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine is CC(C)n1c(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.
What is the InChIKey of 8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine?
The InChIKey is VSRRLIKKZGFAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN8O/c1-21(2)42-30-28(19-35-31(39-30)36-24-7-10-26(11-8-24)41-15-13-40(3)14-16-41)38-32(42)37-25-9-12-29(27(33)18-25)43-20-22-5-4-6-23(34)17-22/h4-12,17-19,21H,13-16,20H2,1-3H3,(H,37,38)(H,35,36,39).
What are the key properties of 8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine?
8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine has a molecular weight of 601.13 g/mol, XLogP of 7.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-9-propan-2-ylpurine-2,8-diamine is sourced from PubChem (CID 54760030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).