4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide

C28H24N6O — CID 117086485

IUPAC4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(-c2nc(NCc3ccccc3)c3ncn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C28H24N6O/c35-28(31-22-15-16-22)21-13-11-20(12-14-21)25-32-26(29-17-19-7-3-1-4-8-19)24-27(33-25)34(18-30-24)23-9-5-2-6-10-23/h1-14,18,22H,15-17H2,(H,31,35)(H,29,32,33)
InChIKeyCFAKCGJLAQDTAK-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.99
Rot. Bonds7

About 4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide

4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide (PubChem CID 117086485) has the molecular formula C28H24N6O and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide
PubChem CID117086485
Molecular FormulaC28H24N6O
Molecular Weight460.54 g/mol
Exact Mass460.20
IUPAC Name4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide
SMILESO=C(NC1CC1)c1ccc(-c2nc(NCc3ccccc3)c3ncn(-c4ccccc4)c3n2)cc1
InChIInChI=1S/C28H24N6O/c35-28(31-22-15-16-22)21-13-11-20(12-14-21)25-32-26(29-17-19-7-3-1-4-8-19)24-27(33-25)34(18-30-24)23-9-5-2-6-10-23/h1-14,18,22H,15-17H2,(H,31,35)(H,29,32,33)
InChIKeyCFAKCGJLAQDTAK-UHFFFAOYSA-N
XLogP4.99
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide
CID 117083781
4-[6-(1H-benzimidazol-2-ylmethylamino)-9-thiophen-3-ylpurin-2-yl]-N-cyclopropylbenzamide
CID 45115625
4-[6-(1H-benzimidazol-2-ylmethylamino)-9-cyclohexylpurin-2-yl]-N-cyclopropylbenzamide
CID 117081549
N-benzyl-2-phenyl-9-thiophen-3-ylpurin-6-amine
CID 117081803
4-(6-anilino-9-propan-2-ylpurin-2-yl)-N-cyclopropylbenzamide
CID 117082380
[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079256
[4-[6-[2-(4-hydroxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117081519
N-cyclopropyl-4-[6-phenyl-8-[[4-(trifluoromethyl)phenyl]methylamino]imidazo[1,2-a]pyrazin-3-yl]benzamide
CID 57381227
4-[2-amino-6-(benzylamino)pyrimidin-4-yl]-N-cyclopropylbenzamide
CID 117083427
[4-[6-[2-(4-methoxyphenyl)ethylamino]-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117091915
6-N-benzyl-2-N-ethyl-9-phenylpurine-2,6-diamine
CID 117091533
N-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide
CID 117079406

Frequently Asked Questions

What is the IUPAC name of 4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide (CID 117086485) is 4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide is O=C(NC1CC1)c1ccc(-c2nc(NCc3ccccc3)c3ncn(-c4ccccc4)c3n2)cc1.
What is the InChIKey of 4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide?
The InChIKey is CFAKCGJLAQDTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O/c35-28(31-22-15-16-22)21-13-11-20(12-14-21)25-32-26(29-17-19-7-3-1-4-8-19)24-27(33-25)34(18-30-24)23-9-5-2-6-10-23/h1-14,18,22H,15-17H2,(H,31,35)(H,29,32,33).
What are the key properties of 4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide?
4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide has a molecular weight of 460.54 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 117086485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).