N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanesulfonamide

C18H24N6O3S — CID 23645298

IUPACN-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanesulfonamide
SMILESCOCCNc1nc(-c2ccc(NS(C)(=O)=O)cc2)nc2c1ncn2C(C)C
InChIInChI=1S/C18H24N6O3S/c1-12(2)24-11-20-15-17(19-9-10-27-3)21-16(22-18(15)24)13-5-7-14(8-6-13)23-28(4,25)26/h5-8,11-12,23H,9-10H2,1-4H3,(H,19,21,22)
InChIKeyPNRXIJIGQCTZDJ-UHFFFAOYSA-N
MW404.50 g/mol
LogP2.50
Rot. Bonds8

About N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanesulfonamide

N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanesulfonamide (PubChem CID 23645298) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanesulfonamide
PubChem CID23645298
Molecular FormulaC18H24N6O3S
Molecular Weight404.50 g/mol
Exact Mass404.16
IUPAC NameN-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanesulfonamide
SMILESCOCCNc1nc(-c2ccc(NS(C)(=O)=O)cc2)nc2c1ncn2C(C)C
InChIInChI=1S/C18H24N6O3S/c1-12(2)24-11-20-15-17(19-9-10-27-3)21-16(22-18(15)24)13-5-7-14(8-6-13)23-28(4,25)26/h5-8,11-12,23H,9-10H2,1-4H3,(H,19,21,22)
InChIKeyPNRXIJIGQCTZDJ-UHFFFAOYSA-N
XLogP2.50
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.50
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 N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanesulfonamide (CID 23645298) is N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanesulfonamide is COCCNc1nc(-c2ccc(NS(C)(=O)=O)cc2)nc2c1ncn2C(C)C.
What is the InChIKey of N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanesulfonamide?
The InChIKey is PNRXIJIGQCTZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3S/c1-12(2)24-11-20-15-17(19-9-10-27-3)21-16(22-18(15)24)13-5-7-14(8-6-13)23-28(4,25)26/h5-8,11-12,23H,9-10H2,1-4H3,(H,19,21,22).
What are the key properties of N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanesulfonamide?
N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanesulfonamide has a molecular weight of 404.50 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 23645298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).