(4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7H-purin-8-yl]methanone

C23H28F3N9O3 — CID 134324503

IUPAC(4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7H-purin-8-yl]methanone
SMILESO=C(c1nc2nc(-c3cn[nH]c3C(F)(F)F)nc(N3CCOCC3)c2[nH]1)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C23H28F3N9O3/c24-23(25,26)17-15(13-27-32-17)18-29-19-16(21(31-18)34-7-11-38-12-8-34)28-20(30-19)22(36)35-3-1-14(2-4-35)33-5-9-37-10-6-33/h13-14H,1-12H2,(H,27,32)(H,28,29,30,31)
InChIKeyOXDRFJIHBSUGOT-UHFFFAOYSA-N
MW535.53 g/mol
LogP1.54
Rot. Bonds4

About (4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7H-purin-8-yl]methanone

(4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7H-purin-8-yl]methanone (PubChem CID 134324503) has the molecular formula C23H28F3N9O3 and a molecular weight of 535.53 g/mol. Its IUPAC name is (4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7H-purin-8-yl]methanone.

Molecular Properties

Compound Name(4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7H-purin-8-yl]methanone
PubChem CID134324503
Molecular FormulaC23H28F3N9O3
Molecular Weight535.53 g/mol
Exact Mass535.23
IUPAC Name(4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7H-purin-8-yl]methanone
SMILESO=C(c1nc2nc(-c3cn[nH]c3C(F)(F)F)nc(N3CCOCC3)c2[nH]1)N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C23H28F3N9O3/c24-23(25,26)17-15(13-27-32-17)18-29-19-16(21(31-18)34-7-11-38-12-8-34)28-20(30-19)22(36)35-3-1-14(2-4-35)33-5-9-37-10-6-33/h13-14H,1-12H2,(H,27,32)(H,28,29,30,31)
InChIKeyOXDRFJIHBSUGOT-UHFFFAOYSA-N
XLogP1.54
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 51.54
H-Bond Donors ≤ 52
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
[4-(Morpholin-4-yl)piperidin-1-yl]{7-(morpholin-4-yl)-5-[3-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-2-yl}methanone
CID 134324440
{6-Fluoro-7-(morpholin-4-yl)-5-[3-(trifluoromethyl)-1H-pyrazol-4-yl]-3H-imidazo[4,5-b]pyridin-2-yl}[4-(morpholin-4-yl)piperidin-1-yl]methanone
CID 134324474
[6-Fluoro-7-(morpholin-4-yl)-5-(1H-pyrazol-4-yl)-3H-imidazo[4,5-b]pyridin-2-yl][4-(morpholin-4-yl)piperidin-1-yl]methanone
CID 134324547
[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
[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
4-(1-{[6-(Morpholin-4-yl)-2-(1H-pyrazol-4-yl)-9H-purin-8-yl]carbonyl}piperidin-4-yl)morpholin-3-one
CID 122589753

Frequently Asked Questions

What is the IUPAC name of (4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7H-purin-8-yl]methanone?
The IUPAC name of (4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7H-purin-8-yl]methanone (CID 134324503) is (4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7H-purin-8-yl]methanone.
What is the SMILES notation for (4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7H-purin-8-yl]methanone?
The canonical SMILES for (4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7H-purin-8-yl]methanone is O=C(c1nc2nc(-c3cn[nH]c3C(F)(F)F)nc(N3CCOCC3)c2[nH]1)N1CCC(N2CCOCC2)CC1.
What is the InChIKey of (4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7H-purin-8-yl]methanone?
The InChIKey is OXDRFJIHBSUGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N9O3/c24-23(25,26)17-15(13-27-32-17)18-29-19-16(21(31-18)34-7-11-38-12-8-34)28-20(30-19)22(36)35-3-1-14(2-4-35)33-5-9-37-10-6-33/h13-14H,1-12H2,(H,27,32)(H,28,29,30,31).
What are the key properties of (4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7H-purin-8-yl]methanone?
(4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7H-purin-8-yl]methanone has a molecular weight of 535.53 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-morpholin-4-ylpiperidin-1-yl)-[6-morpholin-4-yl-2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-7H-purin-8-yl]methanone is sourced from PubChem (CID 134324503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).