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

C19H16F2N8O2 — CID 56963347

IUPACmethyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N
InChIInChI=1S/C19H16F2N8O2/c1-31-19(30)25-15-16(22)26-18(27-17(15)23)29-13-7-10(20)8-24-14(13)12(28-29)6-9-4-2-3-5-11(9)21/h2-5,7-8H,6H2,1H3,(H,25,30)(H4,22,23,26,27)
InChIKeyILRWHUXQVFWDIK-UHFFFAOYSA-N
MW426.39 g/mol
LogP2.42
Rot. Bonds4

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

methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate (PubChem CID 56963347) has the molecular formula C19H16F2N8O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate
PubChem CID56963347
Molecular FormulaC19H16F2N8O2
Molecular Weight426.39 g/mol
Exact Mass426.14
IUPAC Namemethyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate
SMILESCOC(=O)Nc1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N
InChIInChI=1S/C19H16F2N8O2/c1-31-19(30)25-15-16(22)26-18(27-17(15)23)29-13-7-10(20)8-24-14(13)12(28-29)6-9-4-2-3-5-11(9)21/h2-5,7-8H,6H2,1H3,(H,25,30)(H4,22,23,26,27)
InChIKeyILRWHUXQVFWDIK-UHFFFAOYSA-N
XLogP2.42
TPSA146.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate?
The IUPAC name of methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate (CID 56963347) is methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate.
What is the SMILES notation for methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate?
The canonical SMILES for methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate is COC(=O)Nc1c(N)nc(-n2nc(Cc3ccccc3F)c3ncc(F)cc32)nc1N.
What is the InChIKey of methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate?
The InChIKey is ILRWHUXQVFWDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N8O2/c1-31-19(30)25-15-16(22)26-18(27-17(15)23)29-13-7-10(20)8-24-14(13)12(28-29)6-9-4-2-3-5-11(9)21/h2-5,7-8H,6H2,1H3,(H,25,30)(H4,22,23,26,27).
What are the key properties of methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate?
methyl N-[4,6-diamino-2-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate has a molecular weight of 426.39 g/mol, XLogP of 2.42, 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-[6-fluoro-3-[(2-fluorophenyl)methyl]pyrazolo[4,3-b]pyridin-1-yl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 56963347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).