(3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile

C20H24N8O2 — CID 118420552

IUPAC(3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile
SMILESCOCCOc1ccc(Nc2nc(N)c3ncn([C@H]4CCCN(C#N)C4)c3n2)cc1
InChIInChI=1S/C20H24N8O2/c1-29-9-10-30-16-6-4-14(5-7-16)24-20-25-18(22)17-19(26-20)28(13-23-17)15-3-2-8-27(11-15)12-21/h4-7,13,15H,2-3,8-11H2,1H3,(H3,22,24,25,26)/t15-/m0/s1
InChIKeyADKPRAMSDPXCHT-HNNXBMFYSA-N
MW408.47 g/mol
LogP2.30
Rot. Bonds7

About (3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile

(3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile (PubChem CID 118420552) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is (3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile.

Molecular Properties

Compound Name(3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile
PubChem CID118420552
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC Name(3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile
SMILESCOCCOc1ccc(Nc2nc(N)c3ncn([C@H]4CCCN(C#N)C4)c3n2)cc1
InChIInChI=1S/C20H24N8O2/c1-29-9-10-30-16-6-4-14(5-7-16)24-20-25-18(22)17-19(26-20)28(13-23-17)15-3-2-8-27(11-15)12-21/h4-7,13,15H,2-3,8-11H2,1H3,(H3,22,24,25,26)/t15-/m0/s1
InChIKeyADKPRAMSDPXCHT-HNNXBMFYSA-N
XLogP2.30
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-3-[6-amino-2-(4-phenoxyanilino)purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118420694
1-[3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 123752817
(E)-1-[(3S)-3-[6-(benzylamino)-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 118420598
9-[(3-aminophenyl)methyl]-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine
CID 118421017
2-N-(4-phenoxyphenyl)-9-piperidin-3-ylpurine-2,6-diamine
CID 123712291
tert-butyl 3-[6-(benzylamino)-2-[3-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carboxylate
CID 118420742
tert-butyl (3S)-3-[6-(benzylamino)-2-(4-phenoxyanilino)purin-9-yl]piperidine-1-carboxylate
CID 118420794
9-(7-azaspiro[3.5]nonan-2-yl)-6-N,6-N-dibenzyl-2-N-[4-(2-methoxyethoxy)phenyl]purine-2,6-diamine;hydrochloride
CID 118420661
N-[3-[6-amino-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]prop-2-enamide
CID 118420645
1-[(3S)-3-[6-(benzylamino)-2-[3-fluoro-4-(2-methoxyethoxy)anilino]purin-9-yl]piperidin-1-yl]prop-2-en-1-one
CID 118421149
6-N-benzyl-2-N-[3-(2-methoxyethoxy)phenyl]-9-[(3S)-piperidin-3-yl]purine-2,6-diamine
CID 118420711
methyl 7-[4-[[6-cyclohexyl-9-(oxan-2-yl)purin-2-yl]amino]phenoxy]heptanoate
CID 126706183

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile?
The IUPAC name of (3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile (CID 118420552) is (3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile.
What is the SMILES notation for (3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile?
The canonical SMILES for (3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile is COCCOc1ccc(Nc2nc(N)c3ncn([C@H]4CCCN(C#N)C4)c3n2)cc1.
What is the InChIKey of (3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile?
The InChIKey is ADKPRAMSDPXCHT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N8O2/c1-29-9-10-30-16-6-4-14(5-7-16)24-20-25-18(22)17-19(26-20)28(13-23-17)15-3-2-8-27(11-15)12-21/h4-7,13,15H,2-3,8-11H2,1H3,(H3,22,24,25,26)/t15-/m0/s1.
What are the key properties of (3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile?
(3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile has a molecular weight of 408.47 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-amino-2-[4-(2-methoxyethoxy)anilino]purin-9-yl]piperidine-1-carbonitrile is sourced from PubChem (CID 118420552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).