trideuteriomethyl N-[4,6-diamino-2-[1-[dideuterio-(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate

C20H19FN8O2 — CID 52935862

IUPACtrideuteriomethyl N-[4,6-diamino-2-[1-[dideuterio-(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])n2nc(-c3nc(N)c(N(C(=O)OC([2H])([2H])[2H])C([2H])([2H])[2H])c(N)n3)c3cccnc32)c(F)c1[2H]
InChIInChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)/i1D3,2D3,3D,4D,6D,8D,10D2
InChIKeyWXXSNCNJFUAIDG-ZOKSBGIUSA-N
MW434.50 g/mol
LogP2.44
Rot. Bonds6

About trideuteriomethyl N-[4,6-diamino-2-[1-[dideuterio-(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate

trideuteriomethyl N-[4,6-diamino-2-[1-[dideuterio-(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate (PubChem CID 52935862) has the molecular formula C20H19FN8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is trideuteriomethyl N-[4,6-diamino-2-[1-[dideuterio-(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate.

Molecular Properties

Compound Nametrideuteriomethyl N-[4,6-diamino-2-[1-[dideuterio-(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate
PubChem CID52935862
Molecular FormulaC20H19FN8O2
Molecular Weight434.50 g/mol
Exact Mass434.24
IUPAC Nametrideuteriomethyl N-[4,6-diamino-2-[1-[dideuterio-(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate
SMILES[2H]c1c([2H])c([2H])c(C([2H])([2H])n2nc(-c3nc(N)c(N(C(=O)OC([2H])([2H])[2H])C([2H])([2H])[2H])c(N)n3)c3cccnc32)c(F)c1[2H]
InChIInChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)/i1D3,2D3,3D,4D,6D,8D,10D2
InChIKeyWXXSNCNJFUAIDG-ZOKSBGIUSA-N
XLogP2.44
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl N-[4,6-diamino-2-[1-[dideuterio-(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate?
The IUPAC name of trideuteriomethyl N-[4,6-diamino-2-[1-[dideuterio-(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate (CID 52935862) is trideuteriomethyl N-[4,6-diamino-2-[1-[dideuterio-(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate.
What is the SMILES notation for trideuteriomethyl N-[4,6-diamino-2-[1-[dideuterio-(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate?
The canonical SMILES for trideuteriomethyl N-[4,6-diamino-2-[1-[dideuterio-(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate is [2H]c1c([2H])c([2H])c(C([2H])([2H])n2nc(-c3nc(N)c(N(C(=O)OC([2H])([2H])[2H])C([2H])([2H])[2H])c(N)n3)c3cccnc32)c(F)c1[2H].
What is the InChIKey of trideuteriomethyl N-[4,6-diamino-2-[1-[dideuterio-(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate?
The InChIKey is WXXSNCNJFUAIDG-ZOKSBGIUSA-N. The full InChI is InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)15-16(22)25-18(26-17(15)23)14-12-7-5-9-24-19(12)29(27-14)10-11-6-3-4-8-13(11)21/h3-9H,10H2,1-2H3,(H4,22,23,25,26)/i1D3,2D3,3D,4D,6D,8D,10D2.
What are the key properties of trideuteriomethyl N-[4,6-diamino-2-[1-[dideuterio-(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate?
trideuteriomethyl N-[4,6-diamino-2-[1-[dideuterio-(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate has a molecular weight of 434.50 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl N-[4,6-diamino-2-[1-[dideuterio-(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate is sourced from PubChem (CID 52935862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).