1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

C21H22F3N7O2 — CID 45482952

IUPAC1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(CC(F)(F)F)c3n2)cc1
InChIInChI=1S/C21H22F3N7O2/c1-25-20(32)27-13-4-2-12(3-5-13)17-28-18-16(8-26-30(18)11-21(22,23)24)19(29-17)31-14-6-7-15(31)10-33-9-14/h2-5,8,14-15H,6-7,9-11H2,1H3,(H2,25,27,32)
InChIKeyYKHJGTINLIVMSH-UHFFFAOYSA-N
MW461.45 g/mol
LogP3.17
Rot. Bonds4

About 1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea

1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (PubChem CID 45482952) has the molecular formula C21H22F3N7O2 and a molecular weight of 461.45 g/mol. Its IUPAC name is 1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
PubChem CID45482952
Molecular FormulaC21H22F3N7O2
Molecular Weight461.45 g/mol
Exact Mass461.18
IUPAC Name1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
SMILESCNC(=O)Nc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(CC(F)(F)F)c3n2)cc1
InChIInChI=1S/C21H22F3N7O2/c1-25-20(32)27-13-4-2-12(3-5-13)17-28-18-16(8-26-30(18)11-21(22,23)24)19(29-17)31-14-6-7-15(31)10-33-9-14/h2-5,8,14-15H,6-7,9-11H2,1H3,(H2,25,27,32)
InChIKeyYKHJGTINLIVMSH-UHFFFAOYSA-N
XLogP3.17
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The IUPAC name of 1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea (CID 45482952) is 1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea.
What is the SMILES notation for 1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The canonical SMILES for 1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is CNC(=O)Nc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(CC(F)(F)F)c3n2)cc1.
What is the InChIKey of 1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
The InChIKey is YKHJGTINLIVMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O2/c1-25-20(32)27-13-4-2-12(3-5-13)17-28-18-16(8-26-30(18)11-21(22,23)24)19(29-17)31-14-6-7-15(31)10-33-9-14/h2-5,8,14-15H,6-7,9-11H2,1H3,(H2,25,27,32).
What are the key properties of 1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea?
1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea has a molecular weight of 461.45 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea is sourced from PubChem (CID 45482952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).