[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate

C22H27N5O4 — CID 46696942

IUPAC[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
SMILESCCCC(NC(=O)C(C)OC(=O)CCn1cnc2c(cnn2C)c1=O)c1ccccc1
InChIInChI=1S/C22H27N5O4/c1-4-8-18(16-9-6-5-7-10-16)25-21(29)15(2)31-19(28)11-12-27-14-23-20-17(22(27)30)13-24-26(20)3/h5-7,9-10,13-15,18H,4,8,11-12H2,1-3H3,(H,25,29)
InChIKeyAUHCNCVCBDJTTJ-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.11
Rot. Bonds9

About [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate (PubChem CID 46696942) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
PubChem CID46696942
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
SMILESCCCC(NC(=O)C(C)OC(=O)CCn1cnc2c(cnn2C)c1=O)c1ccccc1
InChIInChI=1S/C22H27N5O4/c1-4-8-18(16-9-6-5-7-10-16)25-21(29)15(2)31-19(28)11-12-27-14-23-20-17(22(27)30)13-24-26(20)3/h5-7,9-10,13-15,18H,4,8,11-12H2,1-3H3,(H,25,29)
InChIKeyAUHCNCVCBDJTTJ-UHFFFAOYSA-N
XLogP2.11
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.11
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
(2-oxo-1,2-diphenylethyl) 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46696831
[(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
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1-phenylethyl)propanamide
CID 18134744
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 46684786
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 9487417
1-methyl-5-[2-(methylamino)-2-phenylethyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 63277108
N-methyl-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(1-phenylethyl)acetamide
CID 51202548
N-(1,2-diphenylethyl)-2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetamide
CID 24682393
ethyl 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate
CID 43423148
3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-phenylpropanamide
CID 17492925
(2-propan-2-ylphenyl) 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)acetate
CID 86915548

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The IUPAC name of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate (CID 46696942) is [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate.
What is the SMILES notation for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The canonical SMILES for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate is CCCC(NC(=O)C(C)OC(=O)CCn1cnc2c(cnn2C)c1=O)c1ccccc1.
What is the InChIKey of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
The InChIKey is AUHCNCVCBDJTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-4-8-18(16-9-6-5-7-10-16)25-21(29)15(2)31-19(28)11-12-27-14-23-20-17(22(27)30)13-24-26(20)3/h5-7,9-10,13-15,18H,4,8,11-12H2,1-3H3,(H,25,29).
What are the key properties of [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate?
[1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate has a molecular weight of 425.49 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(1-phenylbutylamino)propan-2-yl] 3-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)propanoate is sourced from PubChem (CID 46696942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).