1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone

C20H25N9O3 — CID 122589739

IUPAC1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2nc3nc(-c4cnn(C)c4)nc(N4CCOCC4)c3[nH]2)CC1
InChIInChI=1S/C20H25N9O3/c1-13(30)27-3-5-29(6-4-27)20(31)18-22-15-17(24-18)23-16(14-11-21-26(2)12-14)25-19(15)28-7-9-32-10-8-28/h11-12H,3-10H2,1-2H3,(H,22,23,24,25)
InChIKeyNXORLPTXUCFRSM-UHFFFAOYSA-N
MW439.48 g/mol
LogP-0.11
Rot. Bonds3

About 1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone

1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone (PubChem CID 122589739) has the molecular formula C20H25N9O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is 1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone
PubChem CID122589739
Molecular FormulaC20H25N9O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Name1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2nc3nc(-c4cnn(C)c4)nc(N4CCOCC4)c3[nH]2)CC1
InChIInChI=1S/C20H25N9O3/c1-13(30)27-3-5-29(6-4-27)20(31)18-22-15-17(24-18)23-16(14-11-21-26(2)12-14)25-19(15)28-7-9-32-10-8-28/h11-12H,3-10H2,1-2H3,(H,22,23,24,25)
InChIKeyNXORLPTXUCFRSM-UHFFFAOYSA-N
XLogP-0.11
TPSA125.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylpropan-1-one
CID 134519452
(2S)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylbutan-1-one
CID 134519632
8-[1-(4-morpholin-4-ylbut-2-ynyl)pyrazol-4-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 137639632
N-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-2-amine
CID 162658440
(2R)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylpropan-1-one
CID 134519449
{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
[4-(Morpholin-4-yl)piperidin-1-yl]{6-(morpholin-4-yl)-2-[3-(trifluoromethyl)-1H-pyrazol-4-yl]-9H-purin-8-yl}methanone
CID 134324503
5-[2,6-bis[(3R)-3-methylmorpholin-4-yl]-7H-purin-8-yl]pyrimidin-2-amine
CID 71523319
[2-(1-Methyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl](piperazin-1-yl)methanone
CID 122589723
[2-(1-Methyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl](2-oxa-7-azaspiro[3.5]non-7-yl)methanone
CID 122589724
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone (CID 122589739) is 1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2nc3nc(-c4cnn(C)c4)nc(N4CCOCC4)c3[nH]2)CC1.
What is the InChIKey of 1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is NXORLPTXUCFRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N9O3/c1-13(30)27-3-5-29(6-4-27)20(31)18-22-15-17(24-18)23-16(14-11-21-26(2)12-14)25-19(15)28-7-9-32-10-8-28/h11-12H,3-10H2,1-2H3,(H,22,23,24,25).
What are the key properties of 1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone?
1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 439.48 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purine-8-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 122589739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).