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

C21H23FN8O2 — CID 163502302

IUPACmethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(C2(C)NN(Cc3ccccc3F)c3ncccc32)nc1N
InChIInChI=1S/C21H23FN8O2/c1-21(19-26-16(23)15(17(24)27-19)29(2)20(31)32-3)13-8-6-10-25-18(13)30(28-21)11-12-7-4-5-9-14(12)22/h4-10,28H,11H2,1-3H3,(H4,23,24,26,27)
InChIKeyCVUKWKFKXGZMLS-UHFFFAOYSA-N
MW438.47 g/mol
LogP2.17
Rot. Bonds4

About 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

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 (PubChem CID 163502302) has the molecular formula C21H23FN8O2 and a molecular weight of 438.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
PubChem CID163502302
Molecular FormulaC21H23FN8O2
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Namemethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)c1c(N)nc(C2(C)NN(Cc3ccccc3F)c3ncccc32)nc1N
InChIInChI=1S/C21H23FN8O2/c1-21(19-26-16(23)15(17(24)27-19)29(2)20(31)32-3)13-8-6-10-25-18(13)30(28-21)11-12-7-4-5-9-14(12)22/h4-10,28H,11H2,1-3H3,(H4,23,24,26,27)
InChIKeyCVUKWKFKXGZMLS-UHFFFAOYSA-N
XLogP2.17
TPSA135.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]-5-pyridin-2-ylpyrazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 68642360
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-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate
CID 118881826
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-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
methyl N-[4,6-diamino-2-[7-fluoro-1-(pyridin-3-ylmethyl)indazol-3-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 153407860
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
methane;propyl N-[4,6-diamino-2-[7-[(2-fluorophenyl)methyl]imidazo[1,5-b]pyridazin-5-yl]pyrimidin-5-yl]-N-methylcarbamate
CID 159242945
1-[3-[[(2-fluorophenyl)methylamino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 56827310
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N(C)c1c(N)nc(C2(C)NN(Cc3ccccc3F)c3ncccc32)nc1N.
What is the InChIKey of 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?
The InChIKey is CVUKWKFKXGZMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8O2/c1-21(19-26-16(23)15(17(24)27-19)29(2)20(31)32-3)13-8-6-10-25-18(13)30(28-21)11-12-7-4-5-9-14(12)22/h4-10,28H,11H2,1-3H3,(H4,23,24,26,27).
What are the key properties of 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?
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 has a molecular weight of 438.47 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 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]-3-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-methylcarbamate is sourced from PubChem (CID 163502302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).