[4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone

C30H36N8O2 — CID 24762175

IUPAC[4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Nc2nc(NCCCN3CCOCC3)nc3c2ncn3-c2ccccc2)cc1)N1CCCCC1
InChIInChI=1S/C30H36N8O2/c39-29(37-16-5-2-6-17-37)23-10-12-24(13-11-23)33-27-26-28(38(22-32-26)25-8-3-1-4-9-25)35-30(34-27)31-14-7-15-36-18-20-40-21-19-36/h1,3-4,8-13,22H,2,5-7,14-21H2,(H2,31,33,34,35)
InChIKeyAXJCTFGRKZYHLB-UHFFFAOYSA-N
MW540.67 g/mol
LogP4.32
Rot. Bonds9

About [4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone

[4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (PubChem CID 24762175) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is [4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
PubChem CID24762175
Molecular FormulaC30H36N8O2
Molecular Weight540.67 g/mol
Exact Mass540.30
IUPAC Name[4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1ccc(Nc2nc(NCCCN3CCOCC3)nc3c2ncn3-c2ccccc2)cc1)N1CCCCC1
InChIInChI=1S/C30H36N8O2/c39-29(37-16-5-2-6-17-37)23-10-12-24(13-11-23)33-27-26-28(38(22-32-26)25-8-3-1-4-9-25)35-30(34-27)31-14-7-15-36-18-20-40-21-19-36/h1,3-4,8-13,22H,2,5-7,14-21H2,(H2,31,33,34,35)
InChIKeyAXJCTFGRKZYHLB-UHFFFAOYSA-N
XLogP4.32
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

[4-[[2-(3-aminopropylamino)-9-cyclopentylpurin-6-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 151387867
6-N-benzyl-2-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
CID 117091551
N-(3-morpholin-4-ylpropyl)-9-phenylpurin-6-amine
CID 44726219
9-cyclohexyl-2-N-(2-morpholin-4-ylethyl)-6-N-(4-morpholin-4-ylphenyl)purine-2,6-diamine
CID 117092719
1-[2-[6-(4-morpholin-4-ylanilino)-2-(2-morpholin-4-ylethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
CID 117083487
N-(4-morpholin-4-ylphenyl)-2,9-diphenylpurin-6-amine
CID 117081365
2-N-(2-morpholin-4-ylethyl)-6-N-(4-morpholin-4-ylphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 117082508
2-N-(4-morpholin-4-ylphenyl)-6-N-(2-phenoxyethyl)-9-phenylpurine-2,6-diamine
CID 117089790
2-N-[3-(dimethylamino)phenyl]-6-N-(2-morpholin-4-ylethyl)-9-phenylpurine-2,6-diamine
CID 117086163
6-N-(2-morpholin-4-ylethyl)-9-thiophen-3-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
CID 117080037
1-[3-[6-(benzylamino)-2-[4-(2-morpholin-4-ylethylamino)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 144937279
[4-[6-(2-hydroxyethylamino)-9-phenylpurin-2-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 117079256

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone (CID 24762175) is [4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is O=C(c1ccc(Nc2nc(NCCCN3CCOCC3)nc3c2ncn3-c2ccccc2)cc1)N1CCCCC1.
What is the InChIKey of [4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
The InChIKey is AXJCTFGRKZYHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O2/c39-29(37-16-5-2-6-17-37)23-10-12-24(13-11-23)33-27-26-28(38(22-32-26)25-8-3-1-4-9-25)35-30(34-27)31-14-7-15-36-18-20-40-21-19-36/h1,3-4,8-13,22H,2,5-7,14-21H2,(H2,31,33,34,35).
What are the key properties of [4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone?
[4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone has a molecular weight of 540.67 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-morpholin-4-ylpropylamino)-9-phenylpurin-6-yl]amino]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 24762175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).