1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone

C22H28N8O2 — CID 59160532

IUPAC1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3nc[nH]c23)CC1
InChIInChI=1S/C22H28N8O2/c1-15(31)29-8-6-17(7-9-29)25-21-19-20(24-14-23-19)27-22(28-21)26-16-2-4-18(5-3-16)30-10-12-32-13-11-30/h2-5,14,17H,6-13H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyGJNWFWANPOBGRK-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.36
Rot. Bonds5

About 1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone

1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone (PubChem CID 59160532) has the molecular formula C22H28N8O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
PubChem CID59160532
Molecular FormulaC22H28N8O2
Molecular Weight436.52 g/mol
Exact Mass436.23
IUPAC Name1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3nc[nH]c23)CC1
InChIInChI=1S/C22H28N8O2/c1-15(31)29-8-6-17(7-9-29)25-21-19-20(24-14-23-19)27-22(28-21)26-16-2-4-18(5-3-16)30-10-12-32-13-11-30/h2-5,14,17H,6-13H2,1H3,(H3,23,24,25,26,27,28)
InChIKeyGJNWFWANPOBGRK-UHFFFAOYSA-N
XLogP2.36
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone with MolForge

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Related Compounds

6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
CID 146282299
ethyl 4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate;6-N-(4-methoxyphenyl)-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;6-N-(3-methylphenyl)-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
CID 158846133
6-N-cyclopentyl-2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-7H-purine-2,6-diamine
CID 158553885
6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride
CID 91895225
1-[4-[4-[(6-piperidin-1-yl-7H-purin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 174686616
2-N-[4-(1,2,5-diselenazepan-5-yl)phenyl]-6-N-(selenolan-3-yl)-7H-purine-2,6-diamine
CID 158553883
1-[4-[4-[[4-(cyclobutylamino)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 70657888
4-N-cyclobutyl-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70657969
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 70692558
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropteridine-2,4-diamine
CID 143049590
6-N-cyclopropyl-2-N-pyridin-4-yl-7H-purine-2,6-diamine
CID 25121463
[4-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 68749690

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone (CID 59160532) is 1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone is CC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3nc[nH]c23)CC1.
What is the InChIKey of 1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is GJNWFWANPOBGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8O2/c1-15(31)29-8-6-17(7-9-29)25-21-19-20(24-14-23-19)27-22(28-21)26-16-2-4-18(5-3-16)30-10-12-32-13-11-30/h2-5,14,17H,6-13H2,1H3,(H3,23,24,25,26,27,28).
What are the key properties of 1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone?
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 436.52 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 59160532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).