[2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide

C23H21N6O3- — CID 142358036

IUPAC[2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide
SMILESCn1cnc2ncn(CC(=[N-])OC(=O)NCCc3ccc(-c4ccccc4)cc3)c(=O)c21
InChIInChI=1S/C23H21N6O3/c1-28-14-26-21-20(28)22(30)29(15-27-21)13-19(24)32-23(31)25-12-11-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,14-15H,11-13H2,1H3,(H,25,31)/q-1
InChIKeyMFMDTKFBDMHNMW-UHFFFAOYSA-N
MW429.46 g/mol
LogP2.73
Rot. Bonds6

About [2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide

[2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide (PubChem CID 142358036) has the molecular formula C23H21N6O3- and a molecular weight of 429.46 g/mol. Its IUPAC name is [2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide.

Molecular Properties

Compound Name[2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide
PubChem CID142358036
Molecular FormulaC23H21N6O3-
Molecular Weight429.46 g/mol
Exact Mass429.17
IUPAC Name[2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide
SMILESCn1cnc2ncn(CC(=[N-])OC(=O)NCCc3ccc(-c4ccccc4)cc3)c(=O)c21
InChIInChI=1S/C23H21N6O3/c1-28-14-26-21-20(28)22(30)29(15-27-21)13-19(24)32-23(31)25-12-11-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,14-15H,11-13H2,1H3,(H,25,31)/q-1
InChIKeyMFMDTKFBDMHNMW-UHFFFAOYSA-N
XLogP2.73
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide?
The IUPAC name of [2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide (CID 142358036) is [2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide.
What is the SMILES notation for [2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide?
The canonical SMILES for [2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide is Cn1cnc2ncn(CC(=[N-])OC(=O)NCCc3ccc(-c4ccccc4)cc3)c(=O)c21.
What is the InChIKey of [2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide?
The InChIKey is MFMDTKFBDMHNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N6O3/c1-28-14-26-21-20(28)22(30)29(15-27-21)13-19(24)32-23(31)25-12-11-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,14-15H,11-13H2,1H3,(H,25,31)/q-1.
What are the key properties of [2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide?
[2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide has a molecular weight of 429.46 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-methyl-6-oxopurin-1-yl)-1-[2-(4-phenylphenyl)ethylcarbamoyloxy]ethylidene]azanide is sourced from PubChem (CID 142358036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).