1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

C21H25N5O2S — CID 7199993

IUPAC1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCc1ccc(-n2ncc3c(SCC(=O)N4C[C@@H](C)O[C@H](C)C4)ncnc32)c(C)c1
InChIInChI=1S/C21H25N5O2S/c1-13-5-6-18(14(2)7-13)26-20-17(8-24-26)21(23-12-22-20)29-11-19(27)25-9-15(3)28-16(4)10-25/h5-8,12,15-16H,9-11H2,1-4H3/t15-,16-/m1/s1
InChIKeyHEDXILNNLBCFKU-HZPDHXFCSA-N
MW411.53 g/mol
LogP3.16
Rot. Bonds4

About 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (PubChem CID 7199993) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
PubChem CID7199993
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone
SMILESCc1ccc(-n2ncc3c(SCC(=O)N4C[C@@H](C)O[C@H](C)C4)ncnc32)c(C)c1
InChIInChI=1S/C21H25N5O2S/c1-13-5-6-18(14(2)7-13)26-20-17(8-24-26)21(23-12-22-20)29-11-19(27)25-9-15(3)28-16(4)10-25/h5-8,12,15-16H,9-11H2,1-4H3/t15-,16-/m1/s1
InChIKeyHEDXILNNLBCFKU-HZPDHXFCSA-N
XLogP3.16
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone (CID 7199993) is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is Cc1ccc(-n2ncc3c(SCC(=O)N4C[C@@H](C)O[C@H](C)C4)ncnc32)c(C)c1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
The InChIKey is HEDXILNNLBCFKU-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-13-5-6-18(14(2)7-13)26-20-17(8-24-26)21(23-12-22-20)29-11-19(27)25-9-15(3)28-16(4)10-25/h5-8,12,15-16H,9-11H2,1-4H3/t15-,16-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone?
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone has a molecular weight of 411.53 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylethanone is sourced from PubChem (CID 7199993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).