7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

C27H30F3N7O6 — CID 23070998

IUPAC7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)N3CCOCC3)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N7O4.C2HF3O2/c1-3-4-11-32-20-21(27-24(32)31-12-9-26-10-13-31)28-25(29(2)23(20)34)36-19-8-6-5-7-18(19)22(33)30-14-16-35-17-15-30;3-2(4,5)1(6)7/h5-8,26H,9-17H2,1-2H3;(H,6,7)
InChIKeyBURAPCCXRYOXBC-UHFFFAOYSA-N
MW605.57 g/mol
LogP1.46
Rot. Bonds5

About 7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid

7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (PubChem CID 23070998) has the molecular formula C27H30F3N7O6 and a molecular weight of 605.57 g/mol. Its IUPAC name is 7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
PubChem CID23070998
Molecular FormulaC27H30F3N7O6
Molecular Weight605.57 g/mol
Exact Mass605.22
IUPAC Name7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid
SMILESCC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)N3CCOCC3)n(C)c(=O)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N7O4.C2HF3O2/c1-3-4-11-32-20-21(27-24(32)31-12-9-26-10-13-31)28-25(29(2)23(20)34)36-19-8-6-5-7-18(19)22(33)30-14-16-35-17-15-30;3-2(4,5)1(6)7/h5-8,26H,9-17H2,1-2H3;(H,6,7)
InChIKeyBURAPCCXRYOXBC-UHFFFAOYSA-N
XLogP1.46
TPSA144.05 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.57
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid (CID 23070998) is 7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is CC#CCn1c(N2CCNCC2)nc2nc(Oc3ccccc3C(=O)N3CCOCC3)n(C)c(=O)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
The InChIKey is BURAPCCXRYOXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4.C2HF3O2/c1-3-4-11-32-20-21(27-24(32)31-12-9-26-10-13-31)28-25(29(2)23(20)34)36-19-8-6-5-7-18(19)22(33)30-14-16-35-17-15-30;3-2(4,5)1(6)7/h5-8,26H,9-17H2,1-2H3;(H,6,7).
What are the key properties of 7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid?
7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid has a molecular weight of 605.57 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-ynyl-1-methyl-2-[2-(morpholine-4-carbonyl)phenoxy]-8-piperazin-1-ylpurin-6-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23070998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).