ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate

C20H21FN8O2S — CID 155545493

IUPACethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
SMILESCCOC(=O)N(CC)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N
InChIInChI=1S/C20H21FN8O2S/c1-3-28(20(30)31-4-2)15-16(22)25-18(26-17(15)23)14-11-6-5-8-24-19(11)29(27-14)10-13-12(21)7-9-32-13/h5-9H,3-4,10H2,1-2H3,(H4,22,23,25,26)
InChIKeyGUJZOCJFGSKEIM-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.28
Rot. Bonds6

About ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate

ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate (PubChem CID 155545493) has the molecular formula C20H21FN8O2S and a molecular weight of 456.51 g/mol. Its IUPAC name is ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate.

Molecular Properties

Compound Nameethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
PubChem CID155545493
Molecular FormulaC20H21FN8O2S
Molecular Weight456.51 g/mol
Exact Mass456.15
IUPAC Nameethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate
SMILESCCOC(=O)N(CC)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N
InChIInChI=1S/C20H21FN8O2S/c1-3-28(20(30)31-4-2)15-16(22)25-18(26-17(15)23)14-11-6-5-8-24-19(11)29(27-14)10-13-12(21)7-9-32-13/h5-9H,3-4,10H2,1-2H3,(H4,22,23,25,26)
InChIKeyGUJZOCJFGSKEIM-UHFFFAOYSA-N
XLogP3.28
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate?
The IUPAC name of ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate (CID 155545493) is ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate.
What is the SMILES notation for ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate?
The canonical SMILES for ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate is CCOC(=O)N(CC)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N.
What is the InChIKey of ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate?
The InChIKey is GUJZOCJFGSKEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN8O2S/c1-3-28(20(30)31-4-2)15-16(22)25-18(26-17(15)23)14-11-6-5-8-24-19(11)29(27-14)10-13-12(21)7-9-32-13/h5-9H,3-4,10H2,1-2H3,(H4,22,23,25,26).
What are the key properties of ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate?
ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate has a molecular weight of 456.51 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4,6-diamino-2-[1-[(3-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-ethylcarbamate is sourced from PubChem (CID 155545493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).