[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate

C18H25N5O4 — CID 46684786

IUPAC[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
SMILESCC(OC(=O)CCn1cnc2c(cnn2C)c1=O)C(=O)NC1CCCCC1
InChIInChI=1S/C18H25N5O4/c1-12(17(25)21-13-6-4-3-5-7-13)27-15(24)8-9-23-11-19-16-14(18(23)26)10-20-22(16)2/h10-13H,3-9H2,1-2H3,(H,21,25)
InChIKeyRYLLUEACITZQMI-UHFFFAOYSA-N
MW375.43 g/mol
LogP0.90
Rot. Bonds6

About [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate

[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate (PubChem CID 46684786) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
PubChem CID46684786
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Name[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
SMILESCC(OC(=O)CCn1cnc2c(cnn2C)c1=O)C(=O)NC1CCCCC1
InChIInChI=1S/C18H25N5O4/c1-12(17(25)21-13-6-4-3-5-7-13)27-15(24)8-9-23-11-19-16-14(18(23)26)10-20-22(16)2/h10-13H,3-9H2,1-2H3,(H,21,25)
InChIKeyRYLLUEACITZQMI-UHFFFAOYSA-N
XLogP0.90
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-oxo-1-(propylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46545170
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46696942
[(2R)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 40939064
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
CID 42031369
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 42933157
ethyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 43423148
[1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 55471462
N-(4-cyclopentyloxyphenyl)-3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 46570096
[(2S)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxoquinazolin-3-yl)propanoate
CID 124739130
(2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46696831
(4-fluorophenyl)methyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46697021
[(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 40939739

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The IUPAC name of [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate (CID 46684786) is [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The canonical SMILES for [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate is CC(OC(=O)CCn1cnc2c(cnn2C)c1=O)C(=O)NC1CCCCC1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The InChIKey is RYLLUEACITZQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-12(17(25)21-13-6-4-3-5-7-13)27-15(24)8-9-23-11-19-16-14(18(23)26)10-20-22(16)2/h10-13H,3-9H2,1-2H3,(H,21,25).
What are the key properties of [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate has a molecular weight of 375.43 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate is sourced from PubChem (CID 46684786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).