[(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate

C20H23N5O3 — CID 46948532

IUPAC[(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2ccc3c(N)ncnc32)O1
InChIInChI=1S/C20H23N5O3/c1-14(26)27-12-16-10-24(9-15-5-3-2-4-6-15)11-18(28-16)25-8-7-17-19(21)22-13-23-20(17)25/h2-8,13,16,18H,9-12H2,1H3,(H2,21,22,23)/t16-,18+/m0/s1
InChIKeyQIINPMCWOTZZHS-FUHWJXTLSA-N
MW381.44 g/mol
LogP1.98
Rot. Bonds5

About [(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate

[(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate (PubChem CID 46948532) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is [(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate
PubChem CID46948532
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name[(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2ccc3c(N)ncnc32)O1
InChIInChI=1S/C20H23N5O3/c1-14(26)27-12-16-10-24(9-15-5-3-2-4-6-15)11-18(28-16)25-8-7-17-19(21)22-13-23-20(17)25/h2-8,13,16,18H,9-12H2,1H3,(H2,21,22,23)/t16-,18+/m0/s1
InChIKeyQIINPMCWOTZZHS-FUHWJXTLSA-N
XLogP1.98
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate with MolForge

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Related Compounds

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CID 44600954
CID 44600954
CID 44600955
CID 44600955
CID 44600956
CID 44600956
CID 44601112
CID 44601112
CID 44601113
CID 44601113
CID 44601448
CID 44601448
CID 44601449
CID 44601449
CID 46227235
CID 46227235
CID 67423384
CID 67423384

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate?
The IUPAC name of [(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate (CID 46948532) is [(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate.
What is the SMILES notation for [(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate?
The canonical SMILES for [(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate is CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2ccc3c(N)ncnc32)O1.
What is the InChIKey of [(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate?
The InChIKey is QIINPMCWOTZZHS-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-14(26)27-12-16-10-24(9-15-5-3-2-4-6-15)11-18(28-16)25-8-7-17-19(21)22-13-23-20(17)25/h2-8,13,16,18H,9-12H2,1H3,(H2,21,22,23)/t16-,18+/m0/s1.
What are the key properties of [(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate?
[(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate has a molecular weight of 381.44 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-benzylmorpholin-2-yl]methyl acetate is sourced from PubChem (CID 46948532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).