[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone

C24H33N9O3 — CID 122589735

IUPAC[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone
SMILESC[C@@H]1CN(C2CCN(C(=O)c3nc4nc(-c5cn[nH]c5)nc(N5CCOCC5)c4[nH]3)CC2)C[C@H](C)O1
InChIInChI=1S/C24H33N9O3/c1-15-13-33(14-16(2)36-15)18-3-5-32(6-4-18)24(34)22-27-19-21(29-22)28-20(17-11-25-26-12-17)30-23(19)31-7-9-35-10-8-31/h11-12,15-16,18H,3-10,13-14H2,1-2H3,(H,25,26)(H,27,28,29,30)/t15-,16+
InChIKeyJDOYGHGNDCHQPK-IYBDPMFKSA-N
MW495.59 g/mol
LogP1.29
Rot. Bonds4

About [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone

[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone (PubChem CID 122589735) has the molecular formula C24H33N9O3 and a molecular weight of 495.59 g/mol. Its IUPAC name is [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone.

Molecular Properties

Compound Name[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone
PubChem CID122589735
Molecular FormulaC24H33N9O3
Molecular Weight495.59 g/mol
Exact Mass495.27
IUPAC Name[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone
SMILESC[C@@H]1CN(C2CCN(C(=O)c3nc4nc(-c5cn[nH]c5)nc(N5CCOCC5)c4[nH]3)CC2)C[C@H](C)O1
InChIInChI=1S/C24H33N9O3/c1-15-13-33(14-16(2)36-15)18-3-5-32(6-4-18)24(34)22-27-19-21(29-22)28-20(17-11-25-26-12-17)30-23(19)31-7-9-35-10-8-31/h11-12,15-16,18H,3-10,13-14H2,1-2H3,(H,25,26)(H,27,28,29,30)/t15-,16+
InChIKeyJDOYGHGNDCHQPK-IYBDPMFKSA-N
XLogP1.29
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone with MolForge

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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
[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-(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
[2-(1-Methyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl][4-(methylsulfonyl)piperazin-1-yl]methanone
CID 122589749
[2-(1,3-Dimethyl-1H-pyrazol-4-yl)-6-(morpholin-4-yl)-9H-purin-8-yl][4-(morpholin-4-yl)piperidin-1-yl]methanone
CID 122589752

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone?
The IUPAC name of [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone (CID 122589735) is [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone.
What is the SMILES notation for [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone?
The canonical SMILES for [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone is C[C@@H]1CN(C2CCN(C(=O)c3nc4nc(-c5cn[nH]c5)nc(N5CCOCC5)c4[nH]3)CC2)C[C@H](C)O1.
What is the InChIKey of [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone?
The InChIKey is JDOYGHGNDCHQPK-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H33N9O3/c1-15-13-33(14-16(2)36-15)18-3-5-32(6-4-18)24(34)22-27-19-21(29-22)28-20(17-11-25-26-12-17)30-23(19)31-7-9-35-10-8-31/h11-12,15-16,18H,3-10,13-14H2,1-2H3,(H,25,26)(H,27,28,29,30)/t15-,16+.
What are the key properties of [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone?
[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone has a molecular weight of 495.59 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl]-[6-morpholin-4-yl-2-(1H-pyrazol-4-yl)-7H-purin-8-yl]methanone is sourced from PubChem (CID 122589735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).