3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol

C29H23Cl2N5O — CID 44814858

IUPAC3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol
SMILESOCCCn1cnc2c(NCc3cccc(-c4ccccc4Cl)c3)nc(C#Cc3ccccc3Cl)nc21
InChIInChI=1S/C29H23Cl2N5O/c30-24-11-3-1-8-21(24)13-14-26-34-28(27-29(35-26)36(19-33-27)15-6-16-37)32-18-20-7-5-9-22(17-20)23-10-2-4-12-25(23)31/h1-5,7-12,17,19,37H,6,15-16,18H2,(H,32,34,35)
InChIKeyKVANHCCFXAQMMD-UHFFFAOYSA-N
MW528.44 g/mol
LogP6.19
Rot. Bonds7

About 3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol

3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol (PubChem CID 44814858) has the molecular formula C29H23Cl2N5O and a molecular weight of 528.44 g/mol. Its IUPAC name is 3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol
PubChem CID44814858
Molecular FormulaC29H23Cl2N5O
Molecular Weight528.44 g/mol
Exact Mass527.13
IUPAC Name3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol
SMILESOCCCn1cnc2c(NCc3cccc(-c4ccccc4Cl)c3)nc(C#Cc3ccccc3Cl)nc21
InChIInChI=1S/C29H23Cl2N5O/c30-24-11-3-1-8-21(24)13-14-26-34-28(27-29(35-26)36(19-33-27)15-6-16-37)32-18-20-7-5-9-22(17-20)23-10-2-4-12-25(23)31/h1-5,7-12,17,19,37H,6,15-16,18H2,(H,32,34,35)
InChIKeyKVANHCCFXAQMMD-UHFFFAOYSA-N
XLogP6.19
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.44
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol?
The IUPAC name of 3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol (CID 44814858) is 3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol.
What is the SMILES notation for 3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol?
The canonical SMILES for 3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol is OCCCn1cnc2c(NCc3cccc(-c4ccccc4Cl)c3)nc(C#Cc3ccccc3Cl)nc21.
What is the InChIKey of 3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol?
The InChIKey is KVANHCCFXAQMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N5O/c30-24-11-3-1-8-21(24)13-14-26-34-28(27-29(35-26)36(19-33-27)15-6-16-37)32-18-20-7-5-9-22(17-20)23-10-2-4-12-25(23)31/h1-5,7-12,17,19,37H,6,15-16,18H2,(H,32,34,35).
What are the key properties of 3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol?
3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol has a molecular weight of 528.44 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-chlorophenyl)ethynyl]-6-[[3-(2-chlorophenyl)phenyl]methylamino]purin-9-yl]propan-1-ol is sourced from PubChem (CID 44814858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).