6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid

C24H28ClF3N6O5 — CID 88540427

IUPAC6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid
SMILESCOc1c(CCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1C1CN(C(C)C)C(=O)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27ClN6O3.C2HF3O2/c1-12(2)29-8-16(32-9-17(29)30)18-13(3)15(23)7-14(20(18)31-4)5-6-24-21-19-22(26-10-25-19)28-11-27-21;3-2(4,5)1(6)7/h7,10-12,16H,5-6,8-9H2,1-4H3,(H2,24,25,26,27,28);(H,6,7)
InChIKeyKIPOTIVPSHNEJG-UHFFFAOYSA-N
MW572.97 g/mol
LogP3.92
Rot. Bonds7

About 6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid

6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 88540427) has the molecular formula C24H28ClF3N6O5 and a molecular weight of 572.97 g/mol. Its IUPAC name is 6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid
PubChem CID88540427
Molecular FormulaC24H28ClF3N6O5
Molecular Weight572.97 g/mol
Exact Mass572.18
IUPAC Name6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid
SMILESCOc1c(CCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1C1CN(C(C)C)C(=O)CO1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H27ClN6O3.C2HF3O2/c1-12(2)29-8-16(32-9-17(29)30)18-13(3)15(23)7-14(20(18)31-4)5-6-24-21-19-22(26-10-25-19)28-11-27-21;3-2(4,5)1(6)7/h7,10-12,16H,5-6,8-9H2,1-4H3,(H2,24,25,26,27,28);(H,6,7)
InChIKeyKIPOTIVPSHNEJG-UHFFFAOYSA-N
XLogP3.92
TPSA142.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.97
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid (CID 88540427) is 6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid is COc1c(CCNc2ncnc3nc[nH]c23)cc(Cl)c(C)c1C1CN(C(C)C)C(=O)CO1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is KIPOTIVPSHNEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3.C2HF3O2/c1-12(2)29-8-16(32-9-17(29)30)18-13(3)15(23)7-14(20(18)31-4)5-6-24-21-19-22(26-10-25-19)28-11-27-21;3-2(4,5)1(6)7/h7,10-12,16H,5-6,8-9H2,1-4H3,(H2,24,25,26,27,28);(H,6,7).
What are the key properties of 6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid?
6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 572.97 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-methoxy-6-methyl-3-[2-(7H-purin-6-ylamino)ethyl]phenyl]-4-propan-2-ylmorpholin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 88540427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).