ethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate

C24H32N8O3 — CID 69180487

IUPACethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3C)nc3nc[nH]c23)CC1
InChIInChI=1S/C24H32N8O3/c1-3-35-24(33)32-8-6-17(7-9-32)27-22-20-21(26-15-25-20)29-23(30-22)28-19-5-4-18(14-16(19)2)31-10-12-34-13-11-31/h4-5,14-15,17H,3,6-13H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyHWGZHPRLTFSLRJ-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.27
Rot. Bonds6

About ethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate (PubChem CID 69180487) has the molecular formula C24H32N8O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is ethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate
PubChem CID69180487
Molecular FormulaC24H32N8O3
Molecular Weight480.57 g/mol
Exact Mass480.26
IUPAC Nameethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3C)nc3nc[nH]c23)CC1
InChIInChI=1S/C24H32N8O3/c1-3-35-24(33)32-8-6-17(7-9-32)27-22-20-21(26-15-25-20)29-23(30-22)28-19-5-4-18(14-16(19)2)31-10-12-34-13-11-31/h4-5,14-15,17H,3,6-13H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyHWGZHPRLTFSLRJ-UHFFFAOYSA-N
XLogP3.27
TPSA120.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate (CID 69180487) is ethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3C)nc3nc[nH]c23)CC1.
What is the InChIKey of ethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate?
The InChIKey is HWGZHPRLTFSLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O3/c1-3-35-24(33)32-8-6-17(7-9-32)27-22-20-21(26-15-25-20)29-23(30-22)28-19-5-4-18(14-16(19)2)31-10-12-34-13-11-31/h4-5,14-15,17H,3,6-13H2,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of ethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2-methyl-4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 69180487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).