6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C23H29N5O2 — CID 135886491

IUPAC6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C23H29N5O2/c1-2-17-14-27(13-16-6-4-3-5-7-16)15-20(17)21-25-22-19(23(29)26-21)12-24-28(22)18-8-10-30-11-9-18/h3-7,12,17-18,20H,2,8-11,13-15H2,1H3,(H,25,26,29)/t17-,20-/m1/s1
InChIKeyBRMLQSDHYPTXMV-YLJYHZDGSA-N
MW407.52 g/mol
LogP3.10
Rot. Bonds5

About 6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135886491) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135886491
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C23H29N5O2/c1-2-17-14-27(13-16-6-4-3-5-7-16)15-20(17)21-25-22-19(23(29)26-21)12-24-28(22)18-8-10-30-11-9-18/h3-7,12,17-18,20H,2,8-11,13-15H2,1H3,(H,25,26,29)/t17-,20-/m1/s1
InChIKeyBRMLQSDHYPTXMV-YLJYHZDGSA-N
XLogP3.10
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135886491) is 6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1.
What is the InChIKey of 6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BRMLQSDHYPTXMV-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-2-17-14-27(13-16-6-4-3-5-7-16)15-20(17)21-25-22-19(23(29)26-21)12-24-28(22)18-8-10-30-11-9-18/h3-7,12,17-18,20H,2,8-11,13-15H2,1H3,(H,25,26,29)/t17-,20-/m1/s1.
What are the key properties of 6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 407.52 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-1-benzyl-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135886491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).