tert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate

C34H38F3N9O4 — CID 66589058

IUPACtert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C[C@@H]6C[C@H]5CO6)c5cnn(CC(F)(F)F)c5n4)cc3)cc2)CC1
InChIInChI=1S/C34H38F3N9O4/c1-33(2,3)50-32(48)44-14-12-43(13-15-44)24-10-8-23(9-11-24)40-31(47)39-22-6-4-21(5-7-22)28-41-29(45-18-26-16-25(45)19-49-26)27-17-38-46(30(27)42-28)20-34(35,36)37/h4-11,17,25-26H,12-16,18-20H2,1-3H3,(H2,39,40,47)/t25-,26-/m0/s1
InChIKeyFZXFHPYHKCLTPY-UIOOFZCWSA-N
MW693.73 g/mol
LogP5.73
Rot. Bonds6

About tert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate (PubChem CID 66589058) has the molecular formula C34H38F3N9O4 and a molecular weight of 693.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate
PubChem CID66589058
Molecular FormulaC34H38F3N9O4
Molecular Weight693.73 g/mol
Exact Mass693.30
IUPAC Nametert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C[C@@H]6C[C@H]5CO6)c5cnn(CC(F)(F)F)c5n4)cc3)cc2)CC1
InChIInChI=1S/C34H38F3N9O4/c1-33(2,3)50-32(48)44-14-12-43(13-15-44)24-10-8-23(9-11-24)40-31(47)39-22-6-4-21(5-7-22)28-41-29(45-18-26-16-25(45)19-49-26)27-17-38-46(30(27)42-28)20-34(35,36)37/h4-11,17,25-26H,12-16,18-20H2,1-3H3,(H2,39,40,47)/t25-,26-/m0/s1
InChIKeyFZXFHPYHKCLTPY-UIOOFZCWSA-N
XLogP5.73
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.73
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate (CID 66589058) is tert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C[C@@H]6C[C@H]5CO6)c5cnn(CC(F)(F)F)c5n4)cc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate?
The InChIKey is FZXFHPYHKCLTPY-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H38F3N9O4/c1-33(2,3)50-32(48)44-14-12-43(13-15-44)24-10-8-23(9-11-24)40-31(47)39-22-6-4-21(5-7-22)28-41-29(45-18-26-16-25(45)19-49-26)27-17-38-46(30(27)42-28)20-34(35,36)37/h4-11,17,25-26H,12-16,18-20H2,1-3H3,(H2,39,40,47)/t25-,26-/m0/s1.
What are the key properties of tert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate has a molecular weight of 693.73 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-1-(2,2,2-trifluoroethyl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamoylamino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 66589058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).