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

C21H18F4N8O2 — CID 56593553

IUPACmethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCOC(=O)N(CC(F)(F)F)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIInChI=1S/C21H18F4N8O2/c1-35-20(34)32(10-21(23,24)25)15-16(26)29-18(30-17(15)27)14-12-6-4-8-28-19(12)33(31-14)9-11-5-2-3-7-13(11)22/h2-8H,9-10H2,1H3,(H4,26,27,29,30)
InChIKeyWXCQQCJREOJJGV-UHFFFAOYSA-N
MW490.42 g/mol
LogP3.38
Rot. Bonds5

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

methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 56593553) has the molecular formula C21H18F4N8O2 and a molecular weight of 490.42 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID56593553
Molecular FormulaC21H18F4N8O2
Molecular Weight490.42 g/mol
Exact Mass490.15
IUPAC Namemethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCOC(=O)N(CC(F)(F)F)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIInChI=1S/C21H18F4N8O2/c1-35-20(34)32(10-21(23,24)25)15-16(26)29-18(30-17(15)27)14-12-6-4-8-28-19(12)33(31-14)9-11-5-2-3-7-13(11)22/h2-8H,9-10H2,1H3,(H4,26,27,29,30)
InChIKeyWXCQQCJREOJJGV-UHFFFAOYSA-N
XLogP3.38
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate (CID 56593553) is methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate is COC(=O)N(CC(F)(F)F)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N.
What is the InChIKey of methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is WXCQQCJREOJJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N8O2/c1-35-20(34)32(10-21(23,24)25)15-16(26)29-18(30-17(15)27)14-12-6-4-8-28-19(12)33(31-14)9-11-5-2-3-7-13(11)22/h2-8H,9-10H2,1H3,(H4,26,27,29,30).
What are the key properties of methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate?
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 490.42 g/mol, XLogP of 3.38, 5 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-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 56593553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).