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

C21H19F3N8O2 — CID 56646457

IUPACmethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2-difluoroethyl)carbamate
SMILESCOC(=O)N(CC(F)F)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIInChI=1S/C21H19F3N8O2/c1-34-21(33)31(10-14(23)24)16-17(25)28-19(29-18(16)26)15-12-6-4-8-27-20(12)32(30-15)9-11-5-2-3-7-13(11)22/h2-8,14H,9-10H2,1H3,(H4,25,26,28,29)
InChIKeyJRZVTBSFPQIMGV-UHFFFAOYSA-N
MW472.43 g/mol
LogP3.08
Rot. Bonds6

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

methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2-difluoroethyl)carbamate (PubChem CID 56646457) has the molecular formula C21H19F3N8O2 and a molecular weight of 472.43 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-difluoroethyl)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-difluoroethyl)carbamate
PubChem CID56646457
Molecular FormulaC21H19F3N8O2
Molecular Weight472.43 g/mol
Exact Mass472.16
IUPAC Namemethyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2-difluoroethyl)carbamate
SMILESCOC(=O)N(CC(F)F)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N
InChIInChI=1S/C21H19F3N8O2/c1-34-21(33)31(10-14(23)24)16-17(25)28-19(29-18(16)26)15-12-6-4-8-27-20(12)32(30-15)9-11-5-2-3-7-13(11)22/h2-8,14H,9-10H2,1H3,(H4,25,26,28,29)
InChIKeyJRZVTBSFPQIMGV-UHFFFAOYSA-N
XLogP3.08
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-difluoroethyl)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-difluoroethyl)carbamate (CID 56646457) is methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2-difluoroethyl)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-difluoroethyl)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-difluoroethyl)carbamate is COC(=O)N(CC(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-difluoroethyl)carbamate?
The InChIKey is JRZVTBSFPQIMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N8O2/c1-34-21(33)31(10-14(23)24)16-17(25)28-19(29-18(16)26)15-12-6-4-8-27-20(12)32(30-15)9-11-5-2-3-7-13(11)22/h2-8,14H,9-10H2,1H3,(H4,25,26,28,29).
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-difluoroethyl)carbamate?
methyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]-N-(2,2-difluoroethyl)carbamate has a molecular weight of 472.43 g/mol, XLogP of 3.08, 6 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-difluoroethyl)carbamate is sourced from PubChem (CID 56646457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).