methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate

C24H29N5O4 — CID 136959456

IUPACmethyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)[C@@H](C)C2)cc1
InChIInChI=1S/C24H29N5O4/c1-15-12-28(13-16-3-5-17(6-4-16)24(31)32-2)14-20(15)21-26-22-19(23(30)27-21)11-25-29(22)18-7-9-33-10-8-18/h3-6,11,15,18,20H,7-10,12-14H2,1-2H3,(H,26,27,30)/t15-,20-/m0/s1
InChIKeyVKAGBFLKNGVWON-YWZLYKJASA-N
MW451.53 g/mol
LogP2.49
Rot. Bonds5

About methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate

methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate (PubChem CID 136959456) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate
PubChem CID136959456
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Namemethyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)[C@@H](C)C2)cc1
InChIInChI=1S/C24H29N5O4/c1-15-12-28(13-16-3-5-17(6-4-16)24(31)32-2)14-20(15)21-26-22-19(23(30)27-21)11-25-29(22)18-7-9-33-10-8-18/h3-6,11,15,18,20H,7-10,12-14H2,1-2H3,(H,26,27,30)/t15-,20-/m0/s1
InChIKeyVKAGBFLKNGVWON-YWZLYKJASA-N
XLogP2.49
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

6-[(3S,4S)-4-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135886510
N-hydroxy-1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide
CID 136645380
ethane;1-[5-[[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]pyrimidin-2-yl]piperidine-4-carboxamide;propane
CID 145129154
N-(4-aminothiophen-3-yl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide
CID 137176954
N-hydroxy-3-[3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]cyclobutane-1-carboxamide
CID 136985307
6-(4-methylpyrrolidin-3-yl)-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136959572
3-[[(3S,4S)-3-ethyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzonitrile
CID 135886519
N-(2-amino-5-thiophen-2-ylphenyl)-4-[[3-(1-cyclopentyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)-4-methylpyrrolidin-1-yl]methyl]benzamide
CID 137184090
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
1-cyclohexyl-6-[1-[4-(morpholin-4-ylmethyl)phenyl]azetidin-3-yl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135867288
6-[(3S,4S)-4-ethylpyrrolidin-3-yl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one;hydron;chloride
CID 173048906
1-(oxan-4-yl)-6-[(1S)-2-pyrimidin-2-ylcyclobutyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137100350

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate (CID 136959456) is methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C[C@H](c3nc4c(cnn4C4CCOCC4)c(=O)[nH]3)[C@@H](C)C2)cc1.
What is the InChIKey of methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate?
The InChIKey is VKAGBFLKNGVWON-YWZLYKJASA-N. The full InChI is InChI=1S/C24H29N5O4/c1-15-12-28(13-16-3-5-17(6-4-16)24(31)32-2)14-20(15)21-26-22-19(23(30)27-21)11-25-29(22)18-7-9-33-10-8-18/h3-6,11,15,18,20H,7-10,12-14H2,1-2H3,(H,26,27,30)/t15-,20-/m0/s1.
What are the key properties of methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate?
methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate has a molecular weight of 451.53 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R,4R)-3-methyl-4-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]pyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 136959456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).