6-[(3S,4S)-4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C22H28N6O2 — CID 135886467

IUPAC6-[(3S,4S)-4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cn1
InChIInChI=1S/C22H28N6O2/c1-14-11-27(12-16-4-3-15(2)23-9-16)13-19(14)20-25-21-18(22(29)26-20)10-24-28(21)17-5-7-30-8-6-17/h3-4,9-10,14,17,19H,5-8,11-13H2,1-2H3,(H,25,26,29)/t14-,19-/m1/s1
InChIKeyYZDGDEYKWUSLMC-AUUYWEPGSA-N
MW408.51 g/mol
LogP2.41
Rot. Bonds4

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

6-[(3S,4S)-4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135886467) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 6-[(3S,4S)-4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S,4S)-4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135886467
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name6-[(3S,4S)-4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cn1
InChIInChI=1S/C22H28N6O2/c1-14-11-27(12-16-4-3-15(2)23-9-16)13-19(14)20-25-21-18(22(29)26-20)10-24-28(21)17-5-7-30-8-6-17/h3-4,9-10,14,17,19H,5-8,11-13H2,1-2H3,(H,25,26,29)/t14-,19-/m1/s1
InChIKeyYZDGDEYKWUSLMC-AUUYWEPGSA-N
XLogP2.41
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(3S,4S)-4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135886467) is 6-[(3S,4S)-4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S,4S)-4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3S,4S)-4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is Cc1ccc(CN2C[C@@H](C)[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)C2)cn1.
What is the InChIKey of 6-[(3S,4S)-4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is YZDGDEYKWUSLMC-AUUYWEPGSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-14-11-27(12-16-4-3-15(2)23-9-16)13-19(14)20-25-21-18(22(29)26-20)10-24-28(21)17-5-7-30-8-6-17/h3-4,9-10,14,17,19H,5-8,11-13H2,1-2H3,(H,25,26,29)/t14-,19-/m1/s1.
What are the key properties of 6-[(3S,4S)-4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(3S,4S)-4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 408.51 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-4-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135886467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).