Tert-butyl N-[(3S)-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate

C26H34N6O4S — CID 58972329

IUPACtert-butyl N-[(3S)-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c(Sc3ccccc3)cnn12
InChIInChI=1S/C26H34N6O4S/c1-25(2,3)35-23(33)28-17-12-13-31(16-17)20-14-21(30-24(34)36-26(4,5)6)32-22(29-20)19(15-27-32)37-18-10-8-7-9-11-18/h7-11,14-15,17H,12-13,16H2,1-6H3,(H,28,33)(H,30,34)/t17-/m0/s1
InChIKeyXFAKCJJAZPQZFI-KRWDZBQOSA-N
MW526.66 g/mol
LogP5.33
Rot. Bonds5

About Tert-butyl N-[(3S)-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate

Tert-butyl N-[(3S)-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate (PubChem CID 58972329) has the molecular formula C26H34N6O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[(3S)-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
PubChem CID58972329
Molecular FormulaC26H34N6O4S
Molecular Weight526.66 g/mol
Exact Mass526.24
IUPAC Nametert-butyl N-[(3S)-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c(Sc3ccccc3)cnn12
InChIInChI=1S/C26H34N6O4S/c1-25(2,3)35-23(33)28-17-12-13-31(16-17)20-14-21(30-24(34)36-26(4,5)6)32-22(29-20)19(15-27-32)37-18-10-8-7-9-11-18/h7-11,14-15,17H,12-13,16H2,1-6H3,(H,28,33)(H,30,34)/t17-/m0/s1
InChIKeyXFAKCJJAZPQZFI-KRWDZBQOSA-N
XLogP5.33
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(3S)-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of Tert-butyl N-[(3S)-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate (CID 58972329) is tert-butyl N-[(3S)-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for Tert-butyl N-[(3S)-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for Tert-butyl N-[(3S)-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)Nc1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c(Sc3ccccc3)cnn12.
What is the InChIKey of Tert-butyl N-[(3S)-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is XFAKCJJAZPQZFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H34N6O4S/c1-25(2,3)35-23(33)28-17-12-13-31(16-17)20-14-21(30-24(34)36-26(4,5)6)32-22(29-20)19(15-27-32)37-18-10-8-7-9-11-18/h7-11,14-15,17H,12-13,16H2,1-6H3,(H,28,33)(H,30,34)/t17-/m0/s1.
What are the key properties of Tert-butyl N-[(3S)-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?
Tert-butyl N-[(3S)-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 526.66 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[(3S)-1-[7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylsulfanylpyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58972329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).