morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone

C26H30F3N7O3 — CID 70331048

IUPACmorpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone
SMILESO=C(C1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1)N1CCOCC1
InChIInChI=1S/C26H30F3N7O3/c27-16-11-19(28)22(20(29)12-16)33-26-32-21-13-30-25(34-23(21)36(26)18-5-8-39-14-18)31-17-3-1-15(2-4-17)24(37)35-6-9-38-10-7-35/h11-13,15,17-18H,1-10,14H2,(H,32,33)(H,30,31,34)/t15?,17?,18-/m0/s1
InChIKeyNTDCTOHPKQFODG-VJFUWPCTSA-N
MW545.57 g/mol
LogP3.78
Rot. Bonds6

About morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone

morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone (PubChem CID 70331048) has the molecular formula C26H30F3N7O3 and a molecular weight of 545.57 g/mol. Its IUPAC name is morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone
PubChem CID70331048
Molecular FormulaC26H30F3N7O3
Molecular Weight545.57 g/mol
Exact Mass545.24
IUPAC Namemorpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone
SMILESO=C(C1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1)N1CCOCC1
InChIInChI=1S/C26H30F3N7O3/c27-16-11-19(28)22(20(29)12-16)33-26-32-21-13-30-25(34-23(21)36(26)18-5-8-39-14-18)31-17-3-1-15(2-4-17)24(37)35-6-9-38-10-7-35/h11-13,15,17-18H,1-10,14H2,(H,32,33)(H,30,31,34)/t15?,17?,18-/m0/s1
InChIKeyNTDCTOHPKQFODG-VJFUWPCTSA-N
XLogP3.78
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.57
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone?
The IUPAC name of morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone (CID 70331048) is morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone.
What is the SMILES notation for morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone?
The canonical SMILES for morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone is O=C(C1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone?
The InChIKey is NTDCTOHPKQFODG-VJFUWPCTSA-N. The full InChI is InChI=1S/C26H30F3N7O3/c27-16-11-19(28)22(20(29)12-16)33-26-32-21-13-30-25(34-23(21)36(26)18-5-8-39-14-18)31-17-3-1-15(2-4-17)24(37)35-6-9-38-10-7-35/h11-13,15,17-18H,1-10,14H2,(H,32,33)(H,30,31,34)/t15?,17?,18-/m0/s1.
What are the key properties of morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone?
morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone has a molecular weight of 545.57 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone is sourced from PubChem (CID 70331048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).