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

C20H19FN8O2 — CID 52932664

IUPACmethyl N-[4,6-diamino-2-[4,5,6-trideuterio-1-[dideuterio-(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILES[2H]c1nc2c(c(-c3nc(N)c(N(C)C(=O)OC)c(N)n3)nn2C([2H])([2H])c2ccccc2F)c([2H])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)/i5D,7D,9D,10D2
InChIKeyWXXSNCNJFUAIDG-BKULPVKKSA-N
MW427.45 g/mol
LogP2.44
Rot. Bonds4

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

methyl N-[4,6-diamino-2-[4,5,6-trideuterio-1-[dideuterio-(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 52932664) has the molecular formula C20H19FN8O2 and a molecular weight of 427.45 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[4,5,6-trideuterio-1-[dideuterio-(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[4,5,6-trideuterio-1-[dideuterio-(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID52932664
Molecular FormulaC20H19FN8O2
Molecular Weight427.45 g/mol
Exact Mass427.19
IUPAC Namemethyl N-[4,6-diamino-2-[4,5,6-trideuterio-1-[dideuterio-(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILES[2H]c1nc2c(c(-c3nc(N)c(N(C)C(=O)OC)c(N)n3)nn2C([2H])([2H])c2ccccc2F)c([2H])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)/i5D,7D,9D,10D2
InChIKeyWXXSNCNJFUAIDG-BKULPVKKSA-N
XLogP2.44
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl N-[4,6-diamino-2-[4,5,6-trideuterio-1-[dideuterio-(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[4,5,6-trideuterio-1-[dideuterio-(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[4,5,6-trideuterio-1-[dideuterio-(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 52932664) is methyl N-[4,6-diamino-2-[4,5,6-trideuterio-1-[dideuterio-(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[4,5,6-trideuterio-1-[dideuterio-(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[4,5,6-trideuterio-1-[dideuterio-(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is [2H]c1nc2c(c(-c3nc(N)c(N(C)C(=O)OC)c(N)n3)nn2C([2H])([2H])c2ccccc2F)c([2H])c1[2H].
What is the InChIKey of methyl N-[4,6-diamino-2-[4,5,6-trideuterio-1-[dideuterio-(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is WXXSNCNJFUAIDG-BKULPVKKSA-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)/i5D,7D,9D,10D2.
What are the key properties of methyl N-[4,6-diamino-2-[4,5,6-trideuterio-1-[dideuterio-(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
methyl N-[4,6-diamino-2-[4,5,6-trideuterio-1-[dideuterio-(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 427.45 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4,6-diamino-2-[4,5,6-trideuterio-1-[dideuterio-(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 52932664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).