[4-(dimethylamino)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone

C21H29N9O2 — CID 122589766

IUPAC[4-(dimethylamino)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2nc3nc(-c4cnn(C)c4)nc(N4CCOCC4)c3[nH]2)CC1
InChIInChI=1S/C21H29N9O2/c1-27(2)15-4-6-30(7-5-15)21(31)19-23-16-18(25-19)24-17(14-12-22-28(3)13-14)26-20(16)29-8-10-32-11-9-29/h12-13,15H,4-11H2,1-3H3,(H,23,24,25,26)
InChIKeyVVKBGDWHNFPVLP-UHFFFAOYSA-N
MW439.52 g/mol
LogP0.76
Rot. Bonds4

About [4-(dimethylamino)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone

[4-(dimethylamino)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone (PubChem CID 122589766) has the molecular formula C21H29N9O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is [4-(dimethylamino)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone
PubChem CID122589766
Molecular FormulaC21H29N9O2
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC Name[4-(dimethylamino)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2nc3nc(-c4cnn(C)c4)nc(N4CCOCC4)c3[nH]2)CC1
InChIInChI=1S/C21H29N9O2/c1-27(2)15-4-6-30(7-5-15)21(31)19-23-16-18(25-19)24-17(14-12-22-28(3)13-14)26-20(16)29-8-10-32-11-9-29/h12-13,15H,4-11H2,1-3H3,(H,23,24,25,26)
InChIKeyVVKBGDWHNFPVLP-UHFFFAOYSA-N
XLogP0.76
TPSA108.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
[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
[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

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone?
The IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone (CID 122589766) is [4-(dimethylamino)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone.
What is the SMILES notation for [4-(dimethylamino)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone?
The canonical SMILES for [4-(dimethylamino)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone is CN(C)C1CCN(C(=O)c2nc3nc(-c4cnn(C)c4)nc(N4CCOCC4)c3[nH]2)CC1.
What is the InChIKey of [4-(dimethylamino)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone?
The InChIKey is VVKBGDWHNFPVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O2/c1-27(2)15-4-6-30(7-5-15)21(31)19-23-16-18(25-19)24-17(14-12-22-28(3)13-14)26-20(16)29-8-10-32-11-9-29/h12-13,15H,4-11H2,1-3H3,(H,23,24,25,26).
What are the key properties of [4-(dimethylamino)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone?
[4-(dimethylamino)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone has a molecular weight of 439.52 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)piperidin-1-yl]-[2-(1-methylpyrazol-4-yl)-6-morpholin-4-yl-7H-purin-8-yl]methanone is sourced from PubChem (CID 122589766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).