ethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate

C20H24N6O3S — CID 20597533

IUPACethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate
SMILESCCOC(=O)C(NC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C(C)C
InChIInChI=1S/C20H24N6O3S/c1-4-29-19(27)16(12(2)3)25-20(28)24-14-7-5-6-13(8-14)10-30-18-15-9-23-26-17(15)21-11-22-18/h5-9,11-12,16H,4,10H2,1-3H3,(H2,24,25,28)(H,21,22,23,26)
InChIKeyRUUCJTWCNMTUHU-UHFFFAOYSA-N
MW428.52 g/mol
LogP3.35
Rot. Bonds8

About ethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate

ethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate (PubChem CID 20597533) has the molecular formula C20H24N6O3S and a molecular weight of 428.52 g/mol. Its IUPAC name is ethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate
PubChem CID20597533
Molecular FormulaC20H24N6O3S
Molecular Weight428.52 g/mol
Exact Mass428.16
IUPAC Nameethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate
SMILESCCOC(=O)C(NC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C(C)C
InChIInChI=1S/C20H24N6O3S/c1-4-29-19(27)16(12(2)3)25-20(28)24-14-7-5-6-13(8-14)10-30-18-15-9-23-26-17(15)21-11-22-18/h5-9,11-12,16H,4,10H2,1-3H3,(H2,24,25,28)(H,21,22,23,26)
InChIKeyRUUCJTWCNMTUHU-UHFFFAOYSA-N
XLogP3.35
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate?
The IUPAC name of ethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate (CID 20597533) is ethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate is CCOC(=O)C(NC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate?
The InChIKey is RUUCJTWCNMTUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3S/c1-4-29-19(27)16(12(2)3)25-20(28)24-14-7-5-6-13(8-14)10-30-18-15-9-23-26-17(15)21-11-22-18/h5-9,11-12,16H,4,10H2,1-3H3,(H2,24,25,28)(H,21,22,23,26).
What are the key properties of ethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate?
ethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate has a molecular weight of 428.52 g/mol, XLogP of 3.35, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]butanoate is sourced from PubChem (CID 20597533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).