Tert-butyl N-[5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate

C22H26N6O2S — CID 71058376

IUPACtert-butyl N-[5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESC=N[C@H]1CCN(c2cc(NC(=O)OC(C)(C)C)n3ncc(Sc4ccccc4)c3n2)C1
InChIInChI=1S/C22H26N6O2S/c1-22(2,3)30-21(29)26-19-12-18(27-11-10-15(14-27)23-4)25-20-17(13-24-28(19)20)31-16-8-6-5-7-9-16/h5-9,12-13,15H,4,10-11,14H2,1-3H3,(H,26,29)/t15-/m0/s1
InChIKeyFYAVMWFIEZOGAB-HNNXBMFYSA-N
MW438.56 g/mol
LogP4.51
Rot. Bonds5

About Tert-butyl N-[5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate

Tert-butyl N-[5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 71058376) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is tert-butyl N-[5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
PubChem CID71058376
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Nametert-butyl N-[5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESC=N[C@H]1CCN(c2cc(NC(=O)OC(C)(C)C)n3ncc(Sc4ccccc4)c3n2)C1
InChIInChI=1S/C22H26N6O2S/c1-22(2,3)30-21(29)26-19-12-18(27-11-10-15(14-27)23-4)25-20-17(13-24-28(19)20)31-16-8-6-5-7-9-16/h5-9,12-13,15H,4,10-11,14H2,1-3H3,(H,26,29)/t15-/m0/s1
InChIKeyFYAVMWFIEZOGAB-HNNXBMFYSA-N
XLogP4.51
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The IUPAC name of Tert-butyl N-[5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 71058376) is tert-butyl N-[5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The canonical SMILES for Tert-butyl N-[5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate is C=N[C@H]1CCN(c2cc(NC(=O)OC(C)(C)C)n3ncc(Sc4ccccc4)c3n2)C1.
What is the InChIKey of Tert-butyl N-[5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The InChIKey is FYAVMWFIEZOGAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-22(2,3)30-21(29)26-19-12-18(27-11-10-15(14-27)23-4)25-20-17(13-24-28(19)20)31-16-8-6-5-7-9-16/h5-9,12-13,15H,4,10-11,14H2,1-3H3,(H,26,29)/t15-/m0/s1.
What are the key properties of Tert-butyl N-[5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
Tert-butyl N-[5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 438.56 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[5-[(3S)-3-(methylideneamino)pyrrolidin-1-yl]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 71058376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).