N-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide

C30H28N6O2 — CID 117079406

IUPACN-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide
SMILESCC(C)n1cnc2c(Nc3ccc(Oc4ccccc4)cc3)nc(-c3ccc(C(=O)NC4CC4)cc3)nc21
InChIInChI=1S/C30H28N6O2/c1-19(2)36-18-31-26-28(32-22-14-16-25(17-15-22)38-24-6-4-3-5-7-24)34-27(35-29(26)36)20-8-10-21(11-9-20)30(37)33-23-12-13-23/h3-11,14-19,23H,12-13H2,1-2H3,(H,33,37)(H,32,34,35)
InChIKeyFBKRSCWUENSURX-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.50
Rot. Bonds8

About N-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide

N-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide (PubChem CID 117079406) has the molecular formula C30H28N6O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide
PubChem CID117079406
Molecular FormulaC30H28N6O2
Molecular Weight504.59 g/mol
Exact Mass504.23
IUPAC NameN-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide
SMILESCC(C)n1cnc2c(Nc3ccc(Oc4ccccc4)cc3)nc(-c3ccc(C(=O)NC4CC4)cc3)nc21
InChIInChI=1S/C30H28N6O2/c1-19(2)36-18-31-26-28(32-22-14-16-25(17-15-22)38-24-6-4-3-5-7-24)34-27(35-29(26)36)20-8-10-21(11-9-20)30(37)33-23-12-13-23/h3-11,14-19,23H,12-13H2,1-2H3,(H,33,37)(H,32,34,35)
InChIKeyFBKRSCWUENSURX-UHFFFAOYSA-N
XLogP6.50
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(6-anilino-9-propan-2-ylpurin-2-yl)-N-cyclopropylbenzamide
CID 117082380
4-(6-anilino-9-phenylpurin-2-yl)-N-cyclopropylbenzamide
CID 117083781
4-[9-cyclohexyl-6-(4-phenoxyanilino)purin-2-yl]benzamide
CID 117093893
[4-[6-(cyclopropylamino)-9-propan-2-ylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079597
4-[6-(benzylamino)-9-phenylpurin-2-yl]-N-cyclopropylbenzamide
CID 117086485
6-N-cyclopropyl-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117080255
9-cyclohexyl-2-(6-methoxy-3-pyridinyl)-N-(4-phenoxyphenyl)purin-6-amine
CID 117093779
N-(4-bromophenyl)-9-propan-2-yl-2-pyridin-3-ylpurin-6-amine
CID 25053058
1-[1-hydroxyethyl-[6-(4-phenylanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol
CID 54227456
4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide
CID 117080355
1-[3-[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]phenyl]ethanone
CID 117083990
2-(4-methoxyphenyl)-N,9-diphenylpurin-6-amine
CID 117085593

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide (CID 117079406) is N-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide is CC(C)n1cnc2c(Nc3ccc(Oc4ccccc4)cc3)nc(-c3ccc(C(=O)NC4CC4)cc3)nc21.
What is the InChIKey of N-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide?
The InChIKey is FBKRSCWUENSURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O2/c1-19(2)36-18-31-26-28(32-22-14-16-25(17-15-22)38-24-6-4-3-5-7-24)34-27(35-29(26)36)20-8-10-21(11-9-20)30(37)33-23-12-13-23/h3-11,14-19,23H,12-13H2,1-2H3,(H,33,37)(H,32,34,35).
What are the key properties of N-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide?
N-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide has a molecular weight of 504.59 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(4-phenoxyanilino)-9-propan-2-ylpurin-2-yl]benzamide is sourced from PubChem (CID 117079406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).