9-[(4-chloro-3-fluorophenyl)methyl]-6-[1-(4-methoxy-N-methylanilino)propan-2-yl]-7-sulfanylpurin-8-one

C23H23ClFN5O2S — CID 130448340

IUPAC9-[(4-chloro-3-fluorophenyl)methyl]-6-[1-(4-methoxy-N-methylanilino)propan-2-yl]-7-sulfanylpurin-8-one
SMILESCOc1ccc(N(C)CC(C)c2ncnc3c2n(S)c(=O)n3Cc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C23H23ClFN5O2S/c1-14(11-28(2)16-5-7-17(32-3)8-6-16)20-21-22(27-13-26-20)29(23(31)30(21)33)12-15-4-9-18(24)19(25)10-15/h4-10,13-14,33H,11-12H2,1-3H3
InChIKeyUAXQRETWOBIPLF-UHFFFAOYSA-N
MW487.99 g/mol
LogP4.38
Rot. Bonds7

About 9-[(4-chloro-3-fluorophenyl)methyl]-6-[1-(4-methoxy-N-methylanilino)propan-2-yl]-7-sulfanylpurin-8-one

9-[(4-chloro-3-fluorophenyl)methyl]-6-[1-(4-methoxy-N-methylanilino)propan-2-yl]-7-sulfanylpurin-8-one (PubChem CID 130448340) has the molecular formula C23H23ClFN5O2S and a molecular weight of 487.99 g/mol. Its IUPAC name is 9-[(4-chloro-3-fluorophenyl)methyl]-6-[1-(4-methoxy-N-methylanilino)propan-2-yl]-7-sulfanylpurin-8-one.

Molecular Properties

Compound Name9-[(4-chloro-3-fluorophenyl)methyl]-6-[1-(4-methoxy-N-methylanilino)propan-2-yl]-7-sulfanylpurin-8-one
PubChem CID130448340
Molecular FormulaC23H23ClFN5O2S
Molecular Weight487.99 g/mol
Exact Mass487.12
IUPAC Name9-[(4-chloro-3-fluorophenyl)methyl]-6-[1-(4-methoxy-N-methylanilino)propan-2-yl]-7-sulfanylpurin-8-one
SMILESCOc1ccc(N(C)CC(C)c2ncnc3c2n(S)c(=O)n3Cc2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C23H23ClFN5O2S/c1-14(11-28(2)16-5-7-17(32-3)8-6-16)20-21-22(27-13-26-20)29(23(31)30(21)33)12-15-4-9-18(24)19(25)10-15/h4-10,13-14,33H,11-12H2,1-3H3
InChIKeyUAXQRETWOBIPLF-UHFFFAOYSA-N
XLogP4.38
TPSA65.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 9-[(4-chloro-3-fluorophenyl)methyl]-6-[1-(4-methoxy-N-methylanilino)propan-2-yl]-7-sulfanylpurin-8-one?
The IUPAC name of 9-[(4-chloro-3-fluorophenyl)methyl]-6-[1-(4-methoxy-N-methylanilino)propan-2-yl]-7-sulfanylpurin-8-one (CID 130448340) is 9-[(4-chloro-3-fluorophenyl)methyl]-6-[1-(4-methoxy-N-methylanilino)propan-2-yl]-7-sulfanylpurin-8-one.
What is the SMILES notation for 9-[(4-chloro-3-fluorophenyl)methyl]-6-[1-(4-methoxy-N-methylanilino)propan-2-yl]-7-sulfanylpurin-8-one?
The canonical SMILES for 9-[(4-chloro-3-fluorophenyl)methyl]-6-[1-(4-methoxy-N-methylanilino)propan-2-yl]-7-sulfanylpurin-8-one is COc1ccc(N(C)CC(C)c2ncnc3c2n(S)c(=O)n3Cc2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 9-[(4-chloro-3-fluorophenyl)methyl]-6-[1-(4-methoxy-N-methylanilino)propan-2-yl]-7-sulfanylpurin-8-one?
The InChIKey is UAXQRETWOBIPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O2S/c1-14(11-28(2)16-5-7-17(32-3)8-6-16)20-21-22(27-13-26-20)29(23(31)30(21)33)12-15-4-9-18(24)19(25)10-15/h4-10,13-14,33H,11-12H2,1-3H3.
What are the key properties of 9-[(4-chloro-3-fluorophenyl)methyl]-6-[1-(4-methoxy-N-methylanilino)propan-2-yl]-7-sulfanylpurin-8-one?
9-[(4-chloro-3-fluorophenyl)methyl]-6-[1-(4-methoxy-N-methylanilino)propan-2-yl]-7-sulfanylpurin-8-one has a molecular weight of 487.99 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4-chloro-3-fluorophenyl)methyl]-6-[1-(4-methoxy-N-methylanilino)propan-2-yl]-7-sulfanylpurin-8-one is sourced from PubChem (CID 130448340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).