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

C22H21FN8O2 — CID 56593551

IUPACcyclobutyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NC(=O)OC1CCC1
InChIInChI=1S/C22H21FN8O2/c23-15-9-2-1-5-12(15)11-31-21-14(8-4-10-26-21)16(30-31)20-28-18(24)17(19(25)29-20)27-22(32)33-13-6-3-7-13/h1-2,4-5,8-10,13H,3,6-7,11H2,(H,27,32)(H4,24,25,28,29)
InChIKeyGQXJJVBYCOZSSH-UHFFFAOYSA-N
MW448.46 g/mol
LogP3.34
Rot. Bonds5

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

cyclobutyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate (PubChem CID 56593551) has the molecular formula C22H21FN8O2 and a molecular weight of 448.46 g/mol. Its IUPAC name is cyclobutyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Namecyclobutyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
PubChem CID56593551
Molecular FormulaC22H21FN8O2
Molecular Weight448.46 g/mol
Exact Mass448.18
IUPAC Namecyclobutyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate
SMILESNc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NC(=O)OC1CCC1
InChIInChI=1S/C22H21FN8O2/c23-15-9-2-1-5-12(15)11-31-21-14(8-4-10-26-21)16(30-31)20-28-18(24)17(19(25)29-20)27-22(32)33-13-6-3-7-13/h1-2,4-5,8-10,13H,3,6-7,11H2,(H,27,32)(H4,24,25,28,29)
InChIKeyGQXJJVBYCOZSSH-UHFFFAOYSA-N
XLogP3.34
TPSA146.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The IUPAC name of cyclobutyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate (CID 56593551) is cyclobutyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate.
What is the SMILES notation for cyclobutyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The canonical SMILES for cyclobutyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate is Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc(N)c1NC(=O)OC1CCC1.
What is the InChIKey of cyclobutyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
The InChIKey is GQXJJVBYCOZSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN8O2/c23-15-9-2-1-5-12(15)11-31-21-14(8-4-10-26-21)16(30-31)20-28-18(24)17(19(25)29-20)27-22(32)33-13-6-3-7-13/h1-2,4-5,8-10,13H,3,6-7,11H2,(H,27,32)(H4,24,25,28,29).
What are the key properties of cyclobutyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate?
cyclobutyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate has a molecular weight of 448.46 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl N-[4,6-diamino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 56593551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).