[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone

C21H26N8O3 — CID 122589724

IUPAC[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
SMILESCn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)N4CCC5(CC4)COC5)nc3n2)cn1
InChIInChI=1S/C21H26N8O3/c1-27-11-14(10-22-27)16-24-17-15(19(26-16)28-6-8-31-9-7-28)23-18(25-17)20(30)29-4-2-21(3-5-29)12-32-13-21/h10-11H,2-9,12-13H2,1H3,(H,23,24,25,26)
InChIKeyLLFQPKFETBVQSN-UHFFFAOYSA-N
MW438.49 g/mol
LogP0.84
Rot. Bonds3

About [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone

[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (PubChem CID 122589724) has the molecular formula C21H26N8O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone.

Molecular Properties

Compound Name[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
PubChem CID122589724
Molecular FormulaC21H26N8O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Name[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
SMILESCn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)N4CCC5(CC4)COC5)nc3n2)cn1
InChIInChI=1S/C21H26N8O3/c1-27-11-14(10-22-27)16-24-17-15(19(26-16)28-6-8-31-9-7-28)23-18(25-17)20(30)29-4-2-21(3-5-29)12-32-13-21/h10-11H,2-9,12-13H2,1H3,(H,23,24,25,26)
InChIKeyLLFQPKFETBVQSN-UHFFFAOYSA-N
XLogP0.84
TPSA114.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

{2-[1-Methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-6-(morpholin-4-yl)-9H-purin-8-yl}[4-(morpholin-4-yl)piperidin-1-yl]methanone
CID 122589727
[2-(1-Methyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl](piperazin-1-yl)methanone
CID 122589723
2-Methyl-2-(4-{[2-(1-methyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl]carbonyl}piperazin-1-yl)propanamide
CID 122589730
[4-(Dimethylamino)piperidin-1-yl][9-methyl-2-(1-methyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl]methanone
CID 122589731
[2-(1,3-Dimethyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl][4-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 122589733
{4-[cis-2,6-Dimethylmorpholin-4-yl]piperidin-1-yl}[6-(morpholin-4-yl)-2-(1H-pyrazol-4-yl)-9H-purin-8-yl]methanone
CID 122589735
[2-(1,3-Dimethyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl][4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]methanone
CID 122589736
2-(4-{[2-(1,3-Dimethyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl]carbonyl}piperazin-1-yl)-2-methylpropanamide
CID 122589738
1-(4-{[2-(1-Methyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl]carbonyl}piperazin-1-yl)ethanone
CID 122589739
[2-(1-Methyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl][(3S)-3-(morpholin-4-yl)piperidin-1-yl]methanone
CID 122589741
(1-{[2-(1-Methyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl]carbonyl}piperidin-4-yl)acetic acid
CID 122589745
[2-(1-Methyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl][4-(methylsulfonyl)piperazin-1-yl]methanone
CID 122589749

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
The IUPAC name of [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (CID 122589724) is [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone.
What is the SMILES notation for [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
The canonical SMILES for [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is Cn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)N4CCC5(CC4)COC5)nc3n2)cn1.
What is the InChIKey of [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
The InChIKey is LLFQPKFETBVQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8O3/c1-27-11-14(10-22-27)16-24-17-15(19(26-16)28-6-8-31-9-7-28)23-18(25-17)20(30)29-4-2-21(3-5-29)12-32-13-21/h10-11H,2-9,12-13H2,1H3,(H,23,24,25,26).
What are the key properties of [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone has a molecular weight of 438.49 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]-(2-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is sourced from PubChem (CID 122589724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).