4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide

C22H27ClN6OS — CID 155381000

IUPAC4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide
SMILESCCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2C(C)CC(CC)C(=O)NC
InChIInChI=1S/C22H27ClN6OS/c1-5-11-25-20-19-21(28-18(27-20)10-8-16-7-9-17(23)31-16)29(13-26-19)14(3)12-15(6-2)22(30)24-4/h7,9,13-15H,5-6,11-12H2,1-4H3,(H,24,30)(H,25,27,28)
InChIKeyWCEYNJRIUUXWQD-UHFFFAOYSA-N
MW459.02 g/mol
LogP4.49
Rot. Bonds8

About 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide

4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide (PubChem CID 155381000) has the molecular formula C22H27ClN6OS and a molecular weight of 459.02 g/mol. Its IUPAC name is 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide.

Molecular Properties

Compound Name4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide
PubChem CID155381000
Molecular FormulaC22H27ClN6OS
Molecular Weight459.02 g/mol
Exact Mass458.17
IUPAC Name4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide
SMILESCCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2C(C)CC(CC)C(=O)NC
InChIInChI=1S/C22H27ClN6OS/c1-5-11-25-20-19-21(28-18(27-20)10-8-16-7-9-17(23)31-16)29(13-26-19)14(3)12-15(6-2)22(30)24-4/h7,9,13-15H,5-6,11-12H2,1-4H3,(H,24,30)(H,25,27,28)
InChIKeyWCEYNJRIUUXWQD-UHFFFAOYSA-N
XLogP4.49
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.02
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide?
The IUPAC name of 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide (CID 155381000) is 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide.
What is the SMILES notation for 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide?
The canonical SMILES for 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide is CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2C(C)CC(CC)C(=O)NC.
What is the InChIKey of 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide?
The InChIKey is WCEYNJRIUUXWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6OS/c1-5-11-25-20-19-21(28-18(27-20)10-8-16-7-9-17(23)31-16)29(13-26-19)14(3)12-15(6-2)22(30)24-4/h7,9,13-15H,5-6,11-12H2,1-4H3,(H,24,30)(H,25,27,28).
What are the key properties of 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide?
4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide has a molecular weight of 459.02 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(propylamino)purin-9-yl]-2-ethyl-N-methylpentanamide is sourced from PubChem (CID 155381000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).