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

C24H24N6O3S — CID 20597534

IUPACethyl 3-phenyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]propanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C24H24N6O3S/c1-2-33-23(31)20(12-16-7-4-3-5-8-16)29-24(32)28-18-10-6-9-17(11-18)14-34-22-19-13-27-30-21(19)25-15-26-22/h3-11,13,15,20H,2,12,14H2,1H3,(H2,28,29,32)(H,25,26,27,30)
InChIKeyNKIZZZUBBRDFKZ-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.94
Rot. Bonds9

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

ethyl 3-phenyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]propanoate (PubChem CID 20597534) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is ethyl 3-phenyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-phenyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]propanoate
PubChem CID20597534
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Nameethyl 3-phenyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]propanoate
SMILESCCOC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C24H24N6O3S/c1-2-33-23(31)20(12-16-7-4-3-5-8-16)29-24(32)28-18-10-6-9-17(11-18)14-34-22-19-13-27-30-21(19)25-15-26-22/h3-11,13,15,20H,2,12,14H2,1H3,(H2,28,29,32)(H,25,26,27,30)
InChIKeyNKIZZZUBBRDFKZ-UHFFFAOYSA-N
XLogP3.94
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]propanoate?
The IUPAC name of ethyl 3-phenyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]propanoate (CID 20597534) is ethyl 3-phenyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-phenyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-phenyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]propanoate is CCOC(=O)C(Cc1ccccc1)NC(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of ethyl 3-phenyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]propanoate?
The InChIKey is NKIZZZUBBRDFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-2-33-23(31)20(12-16-7-4-3-5-8-16)29-24(32)28-18-10-6-9-17(11-18)14-34-22-19-13-27-30-21(19)25-15-26-22/h3-11,13,15,20H,2,12,14H2,1H3,(H2,28,29,32)(H,25,26,27,30).
What are the key properties of ethyl 3-phenyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]propanoate?
ethyl 3-phenyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]propanoate has a molecular weight of 476.56 g/mol, XLogP of 3.94, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-2-[[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 20597534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).