[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C24H30F3N9O3 — CID 122589727

IUPAC[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)N4CCC(N5CCOCC5)CC4)nc3n2)c(C(F)(F)F)n1
InChIInChI=1S/C24H30F3N9O3/c1-33-14-16(18(32-33)24(25,26)27)19-29-20-17(22(31-19)35-8-12-39-13-9-35)28-21(30-20)23(37)36-4-2-15(3-5-36)34-6-10-38-11-7-34/h14-15H,2-13H2,1H3,(H,28,29,30,31)
InChIKeyLBCQCBRYQJKYHH-UHFFFAOYSA-N
MW549.56 g/mol
LogP1.55
Rot. Bonds4

About [2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 122589727) has the molecular formula C24H30F3N9O3 and a molecular weight of 549.56 g/mol. Its IUPAC name is [2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
PubChem CID122589727
Molecular FormulaC24H30F3N9O3
Molecular Weight549.56 g/mol
Exact Mass549.24
IUPAC Name[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)N4CCC(N5CCOCC5)CC4)nc3n2)c(C(F)(F)F)n1
InChIInChI=1S/C24H30F3N9O3/c1-33-14-16(18(32-33)24(25,26)27)19-29-20-17(22(31-19)35-8-12-39-13-9-35)28-21(30-20)23(37)36-4-2-15(3-5-36)34-6-10-38-11-7-34/h14-15H,2-13H2,1H3,(H,28,29,30,31)
InChIKeyLBCQCBRYQJKYHH-UHFFFAOYSA-N
XLogP1.55
TPSA117.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-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
(2S)-1-(4,4-difluoropiperidin-1-yl)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]butan-1-one
CID 134519761
(2R)-2-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]-1-morpholin-4-ylpropan-1-one
CID 134519449
(R and S)-N-{1-[(4,4-difluoropiperidin-1-yl)carbonyl]propyl}-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-amine
CID 124172588
[5-(1,3-Dimethyl-1H-pyrazol-4-yl)-6-fluoro-7-(morpholin-4-yl)-3H-imidazo[4,5-b]pyridin-2-yl][4-(morpholin-4-yl)piperidin-1-yl]methanone
CID 134324451
[6-Fluoro-5-(1-methyl-1H-pyrazol-4-yl)-7-(morpholin-4-yl)-3H-imidazo[4,5-b]pyridin-2-yl][4-(morpholin-4-yl)piperidin-1-yl]methanone
CID 134324455
[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
[4-(Dimethylamino)piperidin-1-yl][6-fluoro-5-(1-methyl-1H-pyrazol-4-yl)-7-(morpholin-4-yl)-3H-imidazo[4,5-b]pyridin-2-yl]methanone
CID 134324507
[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 [2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of [2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 122589727) is [2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for [2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is Cn1cc(-c2nc(N3CCOCC3)c3[nH]c(C(=O)N4CCC(N5CCOCC5)CC4)nc3n2)c(C(F)(F)F)n1.
What is the InChIKey of [2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The InChIKey is LBCQCBRYQJKYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N9O3/c1-33-14-16(18(32-33)24(25,26)27)19-29-20-17(22(31-19)35-8-12-39-13-9-35)28-21(30-20)23(37)36-4-2-15(3-5-36)34-6-10-38-11-7-34/h14-15H,2-13H2,1H3,(H,28,29,30,31).
What are the key properties of [2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
[2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 549.56 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-6-morpholin-4-yl-7H-purin-8-yl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 122589727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).