4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide

C27H22N6O — CID 117083781

IUPAC4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(-c2nc(Nc3ccccc3)c3ncn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C27H22N6O/c34-27(30-21-15-16-21)19-13-11-18(12-14-19)24-31-25(29-20-7-3-1-4-8-20)23-26(32-24)33(17-28-23)22-9-5-2-6-10-22/h1-14,17,21H,15-16H2,(H,30,34)(H,29,31,32)
InChIKeyVDYMLZVXOFDQCK-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.12
Rot. Bonds6

About 4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide

4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide (PubChem CID 117083781) has the molecular formula C27H22N6O and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide
PubChem CID117083781
Molecular FormulaC27H22N6O
Molecular Weight446.51 g/mol
Exact Mass446.19
IUPAC Name4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(-c2nc(Nc3ccccc3)c3ncn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C27H22N6O/c34-27(30-21-15-16-21)19-13-11-18(12-14-19)24-31-25(29-20-7-3-1-4-8-20)23-26(32-24)33(17-28-23)22-9-5-2-6-10-22/h1-14,17,21H,15-16H2,(H,30,34)(H,29,31,32)
InChIKeyVDYMLZVXOFDQCK-UHFFFAOYSA-N
XLogP5.12
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(6-anilino-9-propan-2-ylpurin-2-yl)-N-cyclopropylbenzamide
CID 117082380
4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide
CID 117086485
N-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide
CID 117079406
2-(4-methoxyphenyl)-N,9-diphenylpurin-6-amine
CID 117085593
4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide
CID 45115625
N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine
CID 117081365
4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-phenylpurin-2-yl]benzamide
CID 117082227
4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide
CID 117093893
[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079256
4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide
CID 117081549
N-cyclopropyl-4-[9-[2-(2-oxopyrrolidin-1-yl)ethyl]-6-(propylamino)purin-2-yl]benzamide
CID 117079484
4-(2-amino-6-anilinopyrimidin-4-yl)-N-cyclopropylbenzamide
CID 117079194

Frequently Asked Questions

What is the IUPAC name of 4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide?
The IUPAC name of 4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide (CID 117083781) is 4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide.
What is the SMILES notation for 4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide?
The canonical SMILES for 4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(-c2nc(Nc3ccccc3)c3ncn(-c4ccccc4)c3n2)cc1.
What is the InChIKey of 4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide?
The InChIKey is VDYMLZVXOFDQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O/c34-27(30-21-15-16-21)19-13-11-18(12-14-19)24-31-25(29-20-7-3-1-4-8-20)23-26(32-24)33(17-28-23)22-9-5-2-6-10-22/h1-14,17,21H,15-16H2,(H,30,34)(H,29,31,32).
What are the key properties of 4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide?
4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide has a molecular weight of 446.51 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide is sourced from PubChem (CID 117083781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).