ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate

C14H19N5O3S — CID 136731471

IUPACethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCN1Cc1nc2c(cnn2C)c(=O)[nH]1
InChIInChI=1S/C14H19N5O3S/c1-3-22-14(21)10-8-23-5-4-19(10)7-11-16-12-9(13(20)17-11)6-15-18(12)2/h6,10H,3-5,7-8H2,1-2H3,(H,16,17,20)/t10-/m0/s1
InChIKeyJWAGTBVTEVKTQO-JTQLQIEISA-N
MW337.41 g/mol
LogP0.14
Rot. Bonds4

About ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate

ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate (PubChem CID 136731471) has the molecular formula C14H19N5O3S and a molecular weight of 337.41 g/mol. Its IUPAC name is ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate
PubChem CID136731471
Molecular FormulaC14H19N5O3S
Molecular Weight337.41 g/mol
Exact Mass337.12
IUPAC Nameethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CSCCN1Cc1nc2c(cnn2C)c(=O)[nH]1
InChIInChI=1S/C14H19N5O3S/c1-3-22-14(21)10-8-23-5-4-19(10)7-11-16-12-9(13(20)17-11)6-15-18(12)2/h6,10H,3-5,7-8H2,1-2H3,(H,16,17,20)/t10-/m0/s1
InChIKeyJWAGTBVTEVKTQO-JTQLQIEISA-N
XLogP0.14
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate with MolForge

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Related Compounds

6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136820821
6-[[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136731448
6-[[2-(3,4-dimethylphenyl)pyrrolidin-1-yl]methyl]-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135965560
1-methyl-6-[[4-(2-methylpropoxy)piperidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137252345
1-methyl-6-[[(2R)-2-(3-methylphenyl)pyrrolidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136822036
1-methyl-6-[[(2R)-2-(2-thiophen-2-ylethyl)piperidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137048562
1-methyl-6-[[(2R)-2-methylmorpholin-4-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136731455
(3R)-N-(cyclopropylmethyl)-1-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]piperidine-3-carboxamide
CID 136706993
1-methyl-6-[[(2R)-2-pyridin-2-ylpiperidin-1-yl]methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137048539
ethyl 4-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]thiomorpholine-3-carboxylate
CID 46601765
ethyl 1-methyl-4-oxopyrazolo[5,4-d][1,3]oxazine-6-carboxylate;ethyl 1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidine-6-carboxylate
CID 158461577
1-methyl-6-[(3-phenylpyrrolidin-1-yl)methyl]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135965609

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate?
The IUPAC name of ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate (CID 136731471) is ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate?
The canonical SMILES for ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate is CCOC(=O)[C@@H]1CSCCN1Cc1nc2c(cnn2C)c(=O)[nH]1.
What is the InChIKey of ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate?
The InChIKey is JWAGTBVTEVKTQO-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N5O3S/c1-3-22-14(21)10-8-23-5-4-19(10)7-11-16-12-9(13(20)17-11)6-15-18(12)2/h6,10H,3-5,7-8H2,1-2H3,(H,16,17,20)/t10-/m0/s1.
What are the key properties of ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate?
ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate has a molecular weight of 337.41 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-4-[(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)methyl]thiomorpholine-3-carboxylate is sourced from PubChem (CID 136731471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).