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

C30H32F3N9O4 — CID 57424606

IUPACtert-butyl 7-[6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc4c3cnn4CC(F)(F)F)CC(C1)O2
InChIInChI=1S/C30H32F3N9O4/c1-29(2,3)46-28(44)41-15-21-13-40(14-22(16-41)45-21)25-23-12-35-42(17-30(31,32)33)26(23)39-24(38-25)18-4-6-19(7-5-18)36-27(43)37-20-8-10-34-11-9-20/h4-12,21-22H,13-17H2,1-3H3,(H2,34,36,37,43)
InChIKeyQXDYWHWVGFMFNY-UHFFFAOYSA-N
MW639.64 g/mol
LogP4.92
Rot. Bonds5

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

tert-butyl 7-[6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 57424606) has the molecular formula C30H32F3N9O4 and a molecular weight of 639.64 g/mol. Its IUPAC name is tert-butyl 7-[6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID57424606
Molecular FormulaC30H32F3N9O4
Molecular Weight639.64 g/mol
Exact Mass639.25
IUPAC Nametert-butyl 7-[6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CN(c3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc4c3cnn4CC(F)(F)F)CC(C1)O2
InChIInChI=1S/C30H32F3N9O4/c1-29(2,3)46-28(44)41-15-21-13-40(14-22(16-41)45-21)25-23-12-35-42(17-30(31,32)33)26(23)39-24(38-25)18-4-6-19(7-5-18)36-27(43)37-20-8-10-34-11-9-20/h4-12,21-22H,13-17H2,1-3H3,(H2,34,36,37,43)
InChIKeyQXDYWHWVGFMFNY-UHFFFAOYSA-N
XLogP4.92
TPSA139.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.64
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of tert-butyl 7-[6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate (CID 57424606) is tert-butyl 7-[6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for tert-butyl 7-[6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CN(c3nc(-c4ccc(NC(=O)Nc5ccncc5)cc4)nc4c3cnn4CC(F)(F)F)CC(C1)O2.
What is the InChIKey of tert-butyl 7-[6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is QXDYWHWVGFMFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N9O4/c1-29(2,3)46-28(44)41-15-21-13-40(14-22(16-41)45-21)25-23-12-35-42(17-30(31,32)33)26(23)39-24(38-25)18-4-6-19(7-5-18)36-27(43)37-20-8-10-34-11-9-20/h4-12,21-22H,13-17H2,1-3H3,(H2,34,36,37,43).
What are the key properties of tert-butyl 7-[6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate?
tert-butyl 7-[6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 639.64 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-[4-(pyridin-4-ylcarbamoylamino)phenyl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 57424606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).