tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

C18H26BrN5O4 — CID 90296373

IUPACtert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(C(=O)OC(C)(C)C)c1ccn2ncc(Br)c2n1
InChIInChI=1S/C18H26BrN5O4/c1-17(2,3)27-15(25)20-8-10-23(16(26)28-18(4,5)6)13-7-9-24-14(22-13)12(19)11-21-24/h7,9,11H,8,10H2,1-6H3,(H,20,25)
InChIKeyOOSNZKYWKRIWNW-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.76
Rot. Bonds4

About tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (PubChem CID 90296373) has the molecular formula C18H26BrN5O4 and a molecular weight of 456.34 g/mol. Its IUPAC name is tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
PubChem CID90296373
Molecular FormulaC18H26BrN5O4
Molecular Weight456.34 g/mol
Exact Mass455.12
IUPAC Nametert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(C(=O)OC(C)(C)C)c1ccn2ncc(Br)c2n1
InChIInChI=1S/C18H26BrN5O4/c1-17(2,3)27-15(25)20-8-10-23(16(26)28-18(4,5)6)13-7-9-24-14(22-13)12(19)11-21-24/h7,9,11H,8,10H2,1-6H3,(H,20,25)
InChIKeyOOSNZKYWKRIWNW-UHFFFAOYSA-N
XLogP3.76
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (CID 90296373) is tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(C(=O)OC(C)(C)C)c1ccn2ncc(Br)c2n1.
What is the InChIKey of tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The InChIKey is OOSNZKYWKRIWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN5O4/c1-17(2,3)27-15(25)20-8-10-23(16(26)28-18(4,5)6)13-7-9-24-14(22-13)12(19)11-21-24/h7,9,11H,8,10H2,1-6H3,(H,20,25).
What are the key properties of tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate has a molecular weight of 456.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is sourced from PubChem (CID 90296373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).