N-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine

C21H22N8OS — CID 170724779

IUPACN-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine
SMILESCc1cccc(/C=N/Nc2nc(N3CCOCC3)nc3c2ncn3-c2cc(C)ns2)c1
InChIInChI=1S/C21H22N8OS/c1-14-4-3-5-16(10-14)12-23-26-19-18-20(25-21(24-19)28-6-8-30-9-7-28)29(13-22-18)17-11-15(2)27-31-17/h3-5,10-13H,6-9H2,1-2H3,(H,24,25,26)/b23-12+
InChIKeyBMCOJQNEUJTEFU-FSJBWODESA-N
MW434.53 g/mol
LogP3.17
Rot. Bonds5

About N-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine

N-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine (PubChem CID 170724779) has the molecular formula C21H22N8OS and a molecular weight of 434.53 g/mol. Its IUPAC name is N-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine
PubChem CID170724779
Molecular FormulaC21H22N8OS
Molecular Weight434.53 g/mol
Exact Mass434.16
IUPAC NameN-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine
SMILESCc1cccc(/C=N/Nc2nc(N3CCOCC3)nc3c2ncn3-c2cc(C)ns2)c1
InChIInChI=1S/C21H22N8OS/c1-14-4-3-5-16(10-14)12-23-26-19-18-20(25-21(24-19)28-6-8-30-9-7-28)29(13-22-18)17-11-15(2)27-31-17/h3-5,10-13H,6-9H2,1-2H3,(H,24,25,26)/b23-12+
InChIKeyBMCOJQNEUJTEFU-FSJBWODESA-N
XLogP3.17
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine?
The IUPAC name of N-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine (CID 170724779) is N-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine.
What is the SMILES notation for N-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine?
The canonical SMILES for N-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine is Cc1cccc(/C=N/Nc2nc(N3CCOCC3)nc3c2ncn3-c2cc(C)ns2)c1.
What is the InChIKey of N-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine?
The InChIKey is BMCOJQNEUJTEFU-FSJBWODESA-N. The full InChI is InChI=1S/C21H22N8OS/c1-14-4-3-5-16(10-14)12-23-26-19-18-20(25-21(24-19)28-6-8-30-9-7-28)29(13-22-18)17-11-15(2)27-31-17/h3-5,10-13H,6-9H2,1-2H3,(H,24,25,26)/b23-12+.
What are the key properties of N-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine?
N-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine has a molecular weight of 434.53 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methylphenyl)methylideneamino]-9-(3-methyl-1,2-thiazol-5-yl)-2-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 170724779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).