4-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]benzaldehyde

C23H23N5O2 — CID 15604546

IUPAC4-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]benzaldehyde
SMILESCOc1ccc(CNc2nc(-c3ccc(C=O)cc3)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C23H23N5O2/c1-15(2)28-14-25-20-22(24-12-16-6-10-19(30-3)11-7-16)26-21(27-23(20)28)18-8-4-17(13-29)5-9-18/h4-11,13-15H,12H2,1-3H3,(H,24,26,27)
InChIKeyGQOCHUAIPCTWKU-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.51
Rot. Bonds7

About 4-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]benzaldehyde

4-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]benzaldehyde (PubChem CID 15604546) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]benzaldehyde
PubChem CID15604546
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name4-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]benzaldehyde
SMILESCOc1ccc(CNc2nc(-c3ccc(C=O)cc3)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C23H23N5O2/c1-15(2)28-14-25-20-22(24-12-16-6-10-19(30-3)11-7-16)26-21(27-23(20)28)18-8-4-17(13-29)5-9-18/h4-11,13-15H,12H2,1-3H3,(H,24,26,27)
InChIKeyGQOCHUAIPCTWKU-UHFFFAOYSA-N
XLogP4.51
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]benzaldehyde?
The IUPAC name of 4-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]benzaldehyde (CID 15604546) is 4-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]benzaldehyde.
What is the SMILES notation for 4-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]benzaldehyde?
The canonical SMILES for 4-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]benzaldehyde is COc1ccc(CNc2nc(-c3ccc(C=O)cc3)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 4-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]benzaldehyde?
The InChIKey is GQOCHUAIPCTWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-15(2)28-14-25-20-22(24-12-16-6-10-19(30-3)11-7-16)26-21(27-23(20)28)18-8-4-17(13-29)5-9-18/h4-11,13-15H,12H2,1-3H3,(H,24,26,27).
What are the key properties of 4-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]benzaldehyde?
4-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]benzaldehyde has a molecular weight of 401.47 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]benzaldehyde is sourced from PubChem (CID 15604546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).