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

C20H30N6O4S — CID 58972277

IUPACtert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[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
InChIInChI=1S/C20H30N6O4S/c1-19(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/h9-10,12,31H,7-8,11H2,1-6H3,(H,22,27)(H,24,28)/t12-/m0/s1
InChIKeyZALFWDXMSXQHSY-LBPRGKRZSA-N
MW450.57 g/mol
LogP3.47
Rot. Bonds3

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-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate (PubChem CID 58972277) has the molecular formula C20H30N6O4S and a molecular weight of 450.57 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.

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
PubChem CID58972277
Molecular FormulaC20H30N6O4S
Molecular Weight450.57 g/mol
Exact Mass450.20
IUPAC Nametert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[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
InChIInChI=1S/C20H30N6O4S/c1-19(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/h9-10,12,31H,7-8,11H2,1-6H3,(H,22,27)(H,24,28)/t12-/m0/s1
InChIKeyZALFWDXMSXQHSY-LBPRGKRZSA-N
XLogP3.47
TPSA110.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Related Compounds

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
tert-butyl N-[(3S)-1-[3-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
CID 58972364
tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate
CID 122596912
tert-butyl N-[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 133400783
tert-butyl N-[(3S)-1-(2-chloro-6-methylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
CID 71634263
tert-butyl N-[1-(6-methylpyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 133470611
tert-butyl N-[(3S)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634683
tert-butyl N-[(3R)-1-(5-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 71634685
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491

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?
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 (CID 58972277) is tert-butyl N-[5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-sulfanylpyrazolo[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?
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 is CC(C)(C)OC(=O)Nc1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c(S)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?
The InChIKey is ZALFWDXMSXQHSY-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H30N6O4S/c1-19(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/h9-10,12,31H,7-8,11H2,1-6H3,(H,22,27)(H,24,28)/t12-/m0/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-sulfanylpyrazolo[1,5-a]pyrimidin-7-yl]carbamate has a molecular weight of 450.57 g/mol, XLogP of 3.47, 3 rotatable bonds, 3 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 58972277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).