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

C19H24N6O3 — CID 23645301

IUPACmethyl N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]carbamate
SMILESCOCCNc1nc(-c2ccc(NC(=O)OC)cc2)nc2c1ncn2C(C)C
InChIInChI=1S/C19H24N6O3/c1-12(2)25-11-21-15-17(20-9-10-27-3)23-16(24-18(15)25)13-5-7-14(8-6-13)22-19(26)28-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,26)(H,20,23,24)
InChIKeyJXNPVMRAKCYGTB-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.31
Rot. Bonds7

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

methyl N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]carbamate (PubChem CID 23645301) has the molecular formula C19H24N6O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]carbamate
PubChem CID23645301
Molecular FormulaC19H24N6O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Namemethyl N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]carbamate
SMILESCOCCNc1nc(-c2ccc(NC(=O)OC)cc2)nc2c1ncn2C(C)C
InChIInChI=1S/C19H24N6O3/c1-12(2)25-11-21-15-17(20-9-10-27-3)23-16(24-18(15)25)13-5-7-14(8-6-13)22-19(26)28-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,26)(H,20,23,24)
InChIKeyJXNPVMRAKCYGTB-UHFFFAOYSA-N
XLogP3.31
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.31
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 methyl N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]carbamate (CID 23645301) is methyl N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]carbamate is COCCNc1nc(-c2ccc(NC(=O)OC)cc2)nc2c1ncn2C(C)C.
What is the InChIKey of methyl N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]carbamate?
The InChIKey is JXNPVMRAKCYGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3/c1-12(2)25-11-21-15-17(20-9-10-27-3)23-16(24-18(15)25)13-5-7-14(8-6-13)22-19(26)28-4/h5-8,11-12H,9-10H2,1-4H3,(H,22,26)(H,20,23,24).
What are the key properties of methyl N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]carbamate?
methyl N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]carbamate has a molecular weight of 384.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[6-(2-methoxyethylamino)-9-propan-2-ylpurin-2-yl]phenyl]carbamate is sourced from PubChem (CID 23645301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).