methyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate

C20H19FN8O2 — CID 153407860

IUPACmethyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-c2nn(Cc3cccnc3)c3c(F)cccc23)nc1N
InChIInChI=1S/C20H19FN8O2/c1-28(20(30)31-2)16-17(22)25-19(26-18(16)23)14-12-6-3-7-13(21)15(12)29(27-14)10-11-5-4-8-24-9-11/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
InChIKeyPPGSGWJPQZVAIU-UHFFFAOYSA-N
MW422.42 g/mol
LogP2.44
Rot. Bonds4

About methyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate

methyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate (PubChem CID 153407860) has the molecular formula C20H19FN8O2 and a molecular weight of 422.42 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID153407860
Molecular FormulaC20H19FN8O2
Molecular Weight422.42 g/mol
Exact Mass422.16
IUPAC Namemethyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(-c2nn(Cc3cccnc3)c3c(F)cccc23)nc1N
InChIInChI=1S/C20H19FN8O2/c1-28(20(30)31-2)16-17(22)25-19(26-18(16)23)14-12-6-3-7-13(21)15(12)29(27-14)10-11-5-4-8-24-9-11/h3-9H,10H2,1-2H3,(H4,22,23,25,26)
InChIKeyPPGSGWJPQZVAIU-UHFFFAOYSA-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 ≤ 500422.42
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate with MolForge

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Related Compounds

methyl N-[4,6-diamino-2-[6-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 153407847
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
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
N-[4,6-diamino-2-[7-fluoro-1-[(2-fluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]-2-methoxyacetamide
CID 153407857
methyl 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 52932667
[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
propan-2-yl N-[4,6-diamino-2-[1-[(5-fluorothiophen-2-yl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 155519938
methyl 1-(pyridin-3-ylmethyl)indazole-6-carboxylate
CID 169187998
2-[6-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidine-4,6-diamine
CID 175078410
3-(2-fluorophenyl)-1-(pyridin-3-ylmethyl)indole-2-carboxylic acid
CID 71592126
[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]methyl-methylcarbamic acid;methylsulfinylmethane
CID 67215793
4-phenyl-2-(pyridin-3-ylmethyl)phthalazin-1-one
CID 166185401

Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate (CID 153407860) is methyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate is COC(=O)N(C)c1c(N)nc(-c2nn(Cc3cccnc3)c3c(F)cccc23)nc1N.
What is the InChIKey of methyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
The InChIKey is PPGSGWJPQZVAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN8O2/c1-28(20(30)31-2)16-17(22)25-19(26-18(16)23)14-12-6-3-7-13(21)15(12)29(27-14)10-11-5-4-8-24-9-11/h3-9H,10H2,1-2H3,(H4,22,23,25,26).
What are the key properties of methyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate?
methyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate has a molecular weight of 422.42 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-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 153407860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).