morpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone

C25H30F3N7O2 — CID 57398024

IUPACmorpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone
SMILESCC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(=O)N4CCOCC4)CC3)c2n1
InChIInChI=1S/C25H30F3N7O2/c1-14(2)30-24-29-13-20-22(33-24)35(25(31-20)32-21-18(27)11-16(26)12-19(21)28)17-5-3-15(4-6-17)23(36)34-7-9-37-10-8-34/h11-15,17H,3-10H2,1-2H3,(H,31,32)(H,29,30,33)
InChIKeyCCDFASODNLEBEJ-UHFFFAOYSA-N
MW517.56 g/mol
LogP4.40
Rot. Bonds6

About morpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone

morpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone (PubChem CID 57398024) has the molecular formula C25H30F3N7O2 and a molecular weight of 517.56 g/mol. Its IUPAC name is morpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone
PubChem CID57398024
Molecular FormulaC25H30F3N7O2
Molecular Weight517.56 g/mol
Exact Mass517.24
IUPAC Namemorpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone
SMILESCC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(=O)N4CCOCC4)CC3)c2n1
InChIInChI=1S/C25H30F3N7O2/c1-14(2)30-24-29-13-20-22(33-24)35(25(31-20)32-21-18(27)11-16(26)12-19(21)28)17-5-3-15(4-6-17)23(36)34-7-9-37-10-8-34/h11-15,17H,3-10H2,1-2H3,(H,31,32)(H,29,30,33)
InChIKeyCCDFASODNLEBEJ-UHFFFAOYSA-N
XLogP4.40
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone?
The IUPAC name of morpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone (CID 57398024) is morpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone.
What is the SMILES notation for morpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone?
The canonical SMILES for morpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone is CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n(C3CCC(C(=O)N4CCOCC4)CC3)c2n1.
What is the InChIKey of morpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone?
The InChIKey is CCDFASODNLEBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N7O2/c1-14(2)30-24-29-13-20-22(33-24)35(25(31-20)32-21-18(27)11-16(26)12-19(21)28)17-5-3-15(4-6-17)23(36)34-7-9-37-10-8-34/h11-15,17H,3-10H2,1-2H3,(H,31,32)(H,29,30,33).
What are the key properties of morpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone?
morpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone has a molecular weight of 517.56 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[4-[2-(propan-2-ylamino)-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexyl]methanone is sourced from PubChem (CID 57398024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).