tert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

C35H42F3N9O5 — CID 57424705

IUPACtert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESCN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5COCC4CN(C(=O)OC(C)(C)C)C5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1
InChIInChI=1S/C35H42F3N9O5/c1-34(2,3)52-33(49)45-17-25-19-50-20-26(18-45)47(25)31-28-16-39-46(21-35(36,37)38)30(28)42-29(43-31)22-6-8-23(9-7-22)40-32(48)41-24-10-12-27(13-11-24)51-15-14-44(4)5/h6-13,16,25-26H,14-15,17-21H2,1-5H3,(H2,40,41,48)
InChIKeyCKCPUOWKNWAVAW-UHFFFAOYSA-N
MW725.77 g/mol
LogP5.46
Rot. Bonds9

About tert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 57424705) has the molecular formula C35H42F3N9O5 and a molecular weight of 725.77 g/mol. Its IUPAC name is tert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID57424705
Molecular FormulaC35H42F3N9O5
Molecular Weight725.77 g/mol
Exact Mass725.33
IUPAC Nametert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
SMILESCN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5COCC4CN(C(=O)OC(C)(C)C)C5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1
InChIInChI=1S/C35H42F3N9O5/c1-34(2,3)52-33(49)45-17-25-19-50-20-26(18-45)47(25)31-28-16-39-46(21-35(36,37)38)30(28)42-29(43-31)22-6-8-23(9-7-22)40-32(48)41-24-10-12-27(13-11-24)51-15-14-44(4)5/h6-13,16,25-26H,14-15,17-21H2,1-5H3,(H2,40,41,48)
InChIKeyCKCPUOWKNWAVAW-UHFFFAOYSA-N
XLogP5.46
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500725.77
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of tert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (CID 57424705) is tert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is CN(C)CCOc1ccc(NC(=O)Nc2ccc(-c3nc(N4C5COCC4CN(C(=O)OC(C)(C)C)C5)c4cnn(CC(F)(F)F)c4n3)cc2)cc1.
What is the InChIKey of tert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is CKCPUOWKNWAVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N9O5/c1-34(2,3)52-33(49)45-17-25-19-50-20-26(18-45)47(25)31-28-16-39-46(21-35(36,37)38)30(28)42-29(43-31)22-6-8-23(9-7-22)40-32(48)41-24-10-12-27(13-11-24)51-15-14-44(4)5/h6-13,16,25-26H,14-15,17-21H2,1-5H3,(H2,40,41,48).
What are the key properties of tert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?
tert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 725.77 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]carbamoylamino]phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 57424705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).