1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2,2-difluoro-2-iodoethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone

C22H27F2IN10O2 — CID 54755817

IUPAC1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2,2-difluoro-2-iodoethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)I)C[C@@H]1C
InChIInChI=1S/C22H27F2IN10O2/c1-13-11-33(3-4-34(13)14(2)36)21-29-16-18(32-5-7-37-8-6-32)30-17(15-9-27-20(26)28-10-15)31-19(16)35(21)12-22(23,24)25/h9-10,13H,3-8,11-12H2,1-2H3,(H2,26,27,28)/t13-/m0/s1
InChIKeyKGOUQDFHTODSLT-ZDUSSCGKSA-N
MW628.43 g/mol
LogP1.79
Rot. Bonds5

About 1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2,2-difluoro-2-iodoethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone

1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2,2-difluoro-2-iodoethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 54755817) has the molecular formula C22H27F2IN10O2 and a molecular weight of 628.43 g/mol. Its IUPAC name is 1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2,2-difluoro-2-iodoethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2,2-difluoro-2-iodoethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone
PubChem CID54755817
Molecular FormulaC22H27F2IN10O2
Molecular Weight628.43 g/mol
Exact Mass628.13
IUPAC Name1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2,2-difluoro-2-iodoethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)I)C[C@@H]1C
InChIInChI=1S/C22H27F2IN10O2/c1-13-11-33(3-4-34(13)14(2)36)21-29-16-18(32-5-7-37-8-6-32)30-17(15-9-27-20(26)28-10-15)31-19(16)35(21)12-22(23,24)25/h9-10,13H,3-8,11-12H2,1-2H3,(H2,26,27,28)/t13-/m0/s1
InChIKeyKGOUQDFHTODSLT-ZDUSSCGKSA-N
XLogP1.79
TPSA131.42 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.43
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2,2-difluoro-2-iodoethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2,2-difluoro-2-iodoethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone (CID 54755817) is 1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2,2-difluoro-2-iodoethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2,2-difluoro-2-iodoethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2,2-difluoro-2-iodoethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3n2CC(F)(F)I)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2,2-difluoro-2-iodoethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is KGOUQDFHTODSLT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H27F2IN10O2/c1-13-11-33(3-4-34(13)14(2)36)21-29-16-18(32-5-7-37-8-6-32)30-17(15-9-27-20(26)28-10-15)31-19(16)35(21)12-22(23,24)25/h9-10,13H,3-8,11-12H2,1-2H3,(H2,26,27,28)/t13-/m0/s1.
What are the key properties of 1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2,2-difluoro-2-iodoethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone?
1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2,2-difluoro-2-iodoethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 628.43 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[2-(2-aminopyrimidin-5-yl)-9-(2,2-difluoro-2-iodoethyl)-6-morpholin-4-ylpurin-8-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 54755817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).