[4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone

C22H31N9O2 — CID 122589731

IUPAC[4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2nc3c(N4CCOCC4)nc(-c4cnn(C)c4)nc3n2C)CC1
InChIInChI=1S/C22H31N9O2/c1-27(2)16-5-7-31(8-6-16)22(32)21-24-17-19(29(21)4)25-18(15-13-23-28(3)14-15)26-20(17)30-9-11-33-12-10-30/h13-14,16H,5-12H2,1-4H3
InChIKeyYKQQFBDGRFNGGP-UHFFFAOYSA-N
MW453.55 g/mol
LogP0.77
Rot. Bonds4

About [4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone

[4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone (PubChem CID 122589731) has the molecular formula C22H31N9O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is [4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone
PubChem CID122589731
Molecular FormulaC22H31N9O2
Molecular Weight453.55 g/mol
Exact Mass453.26
IUPAC Name[4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2nc3c(N4CCOCC4)nc(-c4cnn(C)c4)nc3n2C)CC1
InChIInChI=1S/C22H31N9O2/c1-27(2)16-5-7-31(8-6-16)22(32)21-24-17-19(29(21)4)25-18(15-13-23-28(3)14-15)26-20(17)30-9-11-33-12-10-30/h13-14,16H,5-12H2,1-4H3
InChIKeyYKQQFBDGRFNGGP-UHFFFAOYSA-N
XLogP0.77
TPSA97.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone with MolForge

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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
(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one
CID 134519691
(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
US10131675, Example 24
CID 122536024
US10131675, Example 26
CID 122536063
US10131675, Example 53
CID 122536086
US10131675, Example 54
CID 122536124
US10131675, Example 55
CID 122536161
[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

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone?
The IUPAC name of [4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone (CID 122589731) is [4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone.
What is the SMILES notation for [4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone?
The canonical SMILES for [4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone is CN(C)C1CCN(C(=O)c2nc3c(N4CCOCC4)nc(-c4cnn(C)c4)nc3n2C)CC1.
What is the InChIKey of [4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone?
The InChIKey is YKQQFBDGRFNGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N9O2/c1-27(2)16-5-7-31(8-6-16)22(32)21-24-17-19(29(21)4)25-18(15-13-23-28(3)14-15)26-20(17)30-9-11-33-12-10-30/h13-14,16H,5-12H2,1-4H3.
What are the key properties of [4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone?
[4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone has a molecular weight of 453.55 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)piperidin-1-yl]-[9-methyl-2-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpurin-8-yl]methanone is sourced from PubChem (CID 122589731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).