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

C22H21FN8O2 — CID 68642360

IUPACmethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-pyridin-2-ylpyrazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-c2cc(-c3ccccn3)n(Cc3ccccc3F)n2)nc1N
InChIInChI=1S/C22H21FN8O2/c1-30(22(32)33-2)18-19(24)27-21(28-20(18)25)16-11-17(15-9-5-6-10-26-15)31(29-16)12-13-7-3-4-8-14(13)23/h3-11H,12H2,1-2H3,(H4,24,25,27,28)
InChIKeyIZJGVOFDBPSSRW-UHFFFAOYSA-N
MW448.46 g/mol
LogP2.96
Rot. Bonds5

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

methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-pyridin-2-ylpyrazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 68642360) has the molecular formula C22H21FN8O2 and a molecular weight of 448.46 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-pyridin-2-ylpyrazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-pyridin-2-ylpyrazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID68642360
Molecular FormulaC22H21FN8O2
Molecular Weight448.46 g/mol
Exact Mass448.18
IUPAC Namemethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-pyridin-2-ylpyrazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-c2cc(-c3ccccn3)n(Cc3ccccc3F)n2)nc1N
InChIInChI=1S/C22H21FN8O2/c1-30(22(32)33-2)18-19(24)27-21(28-20(18)25)16-11-17(15-9-5-6-10-26-15)31(29-16)12-13-7-3-4-8-14(13)23/h3-11H,12H2,1-2H3,(H4,24,25,27,28)
InChIKeyIZJGVOFDBPSSRW-UHFFFAOYSA-N
XLogP2.96
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuterio(113C)methyl)carbamate
CID 76974688
methyl N-[4,6-diamino-2-[1-[(2-fluoro-3-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 155551555
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
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 163502302
2-[1-[(2-fluorophenyl)methyl]-3-(6-methoxy-2-pyridinyl)pyrazol-5-yl]pyrimidine;2-[1-[(2-fluorophenyl)methyl]-5-(6-methoxy-2-pyridinyl)pyrazol-3-yl]pyrimidine
CID 158132478
methyl N-[4,6-diamino-2-[1-[(2-fluorothiophen-3-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 57388579
[4,6-diamino-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-methylcarbamic acid;hydrochloride
CID 66682905
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-2-methyl-2-phenoxypropanamide
CID 68642150
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidin-5-yl]-N,2,2-trimethylpropanamide
CID 126491297
methyl 3-[[2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]amino]-3-oxopropanoate
CID 118962822
5-bromo-2-[1-[(2-fluorophenyl)methyl]-3-pyridin-2-ylpyrazol-5-yl]pyridine
CID 56598924
methyl N-[4,6-diamino-2-[1-[(2,3,4,5-tetradeuterio-6-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(trideuteriomethyl)carbamate
CID 52932891

Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-pyridin-2-ylpyrazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-pyridin-2-ylpyrazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 68642360) is methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-pyridin-2-ylpyrazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-pyridin-2-ylpyrazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-pyridin-2-ylpyrazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate is COC(=O)N(C)c1c(N)nc(-c2cc(-c3ccccn3)n(Cc3ccccc3F)n2)nc1N.
What is the InChIKey of methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-pyridin-2-ylpyrazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is IZJGVOFDBPSSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O2/c1-30(22(32)33-2)18-19(24)27-21(28-20(18)25)16-11-17(15-9-5-6-10-26-15)31(29-16)12-13-7-3-4-8-14(13)23/h3-11H,12H2,1-2H3,(H4,24,25,27,28).
What are the key properties of methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-pyridin-2-ylpyrazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-pyridin-2-ylpyrazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 448.46 g/mol, XLogP of 2.96, 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]-5-pyridin-2-ylpyrazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 68642360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).