tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate

C41H59N13O8S2 — CID 159331367

IUPACtert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c(S)cnn12.CC(C)(C)OC(=O)Nc1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c(SC#N)cnn12
InChIInChI=1S/C21H29N7O4S.C20H30N6O4S/c1-20(2,3)31-18(29)24-13-7-8-27(11-13)15-9-16(26-19(30)32-21(4,5)6)28-17(25-15)14(10-23-28)33-12-22;1-19(2,3)29-17(27)22-12-7-8-25(11-12)14-9-15(24-18(28)30-20(4,5)6)26-16(23-14)13(31)10-21-26/h9-10,13H,7-8,11H2,1-6H3,(H,24,29)(H,26,30);9-10,12,31H,7-8,11H2,1-6H3,(H,22,27)(H,24,28)/t13-;12-/m00/s1
InChIKeyLEZWUNZGLRBLSG-IMECTCCJSA-N
MW926.14 g/mol
LogP7.22
Rot. Bonds7

About tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate

tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 159331367) has the molecular formula C41H59N13O8S2 and a molecular weight of 926.14 g/mol. Its IUPAC name is tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate
PubChem CID159331367
Molecular FormulaC41H59N13O8S2
Molecular Weight926.14 g/mol
Exact Mass925.41
IUPAC Nametert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c(S)cnn12.CC(C)(C)OC(=O)Nc1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c(SC#N)cnn12
InChIInChI=1S/C21H29N7O4S.C20H30N6O4S/c1-20(2,3)31-18(29)24-13-7-8-27(11-13)15-9-16(26-19(30)32-21(4,5)6)28-17(25-15)14(10-23-28)33-12-22;1-19(2,3)29-17(27)22-12-7-8-25(11-12)14-9-15(24-18(28)30-20(4,5)6)26-16(23-14)13(31)10-21-26/h9-10,13H,7-8,11H2,1-6H3,(H,24,29)(H,26,30);9-10,12,31H,7-8,11H2,1-6H3,(H,22,27)(H,24,28)/t13-;12-/m00/s1
InChIKeyLEZWUNZGLRBLSG-IMECTCCJSA-N
XLogP7.22
TPSA243.97 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500926.14
LogP ≤ 57.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate (CID 159331367) is tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c(S)cnn12.CC(C)(C)OC(=O)Nc1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c(SC#N)cnn12.
What is the InChIKey of tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
The InChIKey is LEZWUNZGLRBLSG-IMECTCCJSA-N. The full InChI is InChI=1S/C21H29N7O4S.C20H30N6O4S/c1-20(2,3)31-18(29)24-13-7-8-27(11-13)15-9-16(26-19(30)32-21(4,5)6)28-17(25-15)14(10-23-28)33-12-22;1-19(2,3)29-17(27)22-12-7-8-25(11-12)14-9-15(24-18(28)30-20(4,5)6)26-16(23-14)13(31)10-21-26/h9-10,13H,7-8,11H2,1-6H3,(H,24,29)(H,26,30);9-10,12,31H,7-8,11H2,1-6H3,(H,22,27)(H,24,28)/t13-;12-/m00/s1.
What are the key properties of tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate?
tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 926.14 g/mol, XLogP of 7.22, 7 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate;tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-thiocyanatopyrazolo[1,5-a]pyrimidin-7-yl]carbamate is sourced from PubChem (CID 159331367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).