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

C20H29BrN6O4 — CID 58972364

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

tert-butyl N-[(3S)-1-[3-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate (PubChem CID 58972364) has the molecular formula C20H29BrN6O4 and a molecular weight of 497.39 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[3-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S)-1-[3-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
• PubChem CID: 58972364
• Molecular Formula: C20H29BrN6O4
• Molecular Weight: 497.39 g/mol
• Exact Mass: 496.14
• IUPAC Name: tert-butyl N-[(3S)-1-[3-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1cc(N2CC[C@H](NC(=O)OC(C)(C)C)C2)nc2c(Br)cnn12
• InChI: InChI=1S/C20H29BrN6O4/c1-19(2,3)30-17(28)23-12-7-8-26(11-12)14-9-15(25-18(29)31-20(4,5)6)27-16(24-14)13(21)10-22-27/h9-10,12H,7-8,11H2,1-6H3,(H,23,28)(H,25,29)/t12-/m0/s1
• InChIKey: CNAXWOSOYHTPIZ-LBPRGKRZSA-N
• XLogP: 3.94
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.39
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[3-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?

The IUPAC name of 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) is tert-butyl N-[(3S)-1-[3-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3S)-1-[3-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3S)-1-[3-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[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(Br)cnn12.

What is the InChIKey of tert-butyl N-[(3S)-1-[3-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?

The InChIKey is CNAXWOSOYHTPIZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H29BrN6O4/c1-19(2,3)30-17(28)23-12-7-8-26(11-12)14-9-15(25-18(29)31-20(4,5)6)27-16(24-14)13(21)10-22-27/h9-10,12H,7-8,11H2,1-6H3,(H,23,28)(H,25,29)/t12-/m0/s1.

What are the key properties of tert-butyl N-[(3S)-1-[3-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3S)-1-[3-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 497.39 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S)-1-[3-bromo-7-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58972364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).