tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate

C24H40BrN5O3Si — CID 140807633

IUPACtert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1ccn2ncc(Br)c2n1)[C@H]1CCCN(CCO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C24H40BrN5O3Si/c1-23(2,3)33-22(31)30(20-11-13-29-21(27-20)19(25)16-26-29)18-10-9-12-28(17-18)14-15-32-34(7,8)24(4,5)6/h11,13,16,18H,9-10,12,14-15,17H2,1-8H3/t18-/m0/s1
InChIKeyFPPRZDNUPVAGKD-SFHVURJKSA-N
MW554.61 g/mol
LogP5.72
Rot. Bonds6

About tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate

tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate (PubChem CID 140807633) has the molecular formula C24H40BrN5O3Si and a molecular weight of 554.61 g/mol. Its IUPAC name is tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate
PubChem CID140807633
Molecular FormulaC24H40BrN5O3Si
Molecular Weight554.61 g/mol
Exact Mass553.21
IUPAC Nametert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N(c1ccn2ncc(Br)c2n1)[C@H]1CCCN(CCO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C24H40BrN5O3Si/c1-23(2,3)33-22(31)30(20-11-13-29-21(27-20)19(25)16-26-29)18-10-9-12-28(17-18)14-15-32-34(7,8)24(4,5)6/h11,13,16,18H,9-10,12,14-15,17H2,1-8H3/t18-/m0/s1
InChIKeyFPPRZDNUPVAGKD-SFHVURJKSA-N
XLogP5.72
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate (CID 140807633) is tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N(c1ccn2ncc(Br)c2n1)[C@H]1CCCN(CCO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate?
The InChIKey is FPPRZDNUPVAGKD-SFHVURJKSA-N. The full InChI is InChI=1S/C24H40BrN5O3Si/c1-23(2,3)33-22(31)30(20-11-13-29-21(27-20)19(25)16-26-29)18-10-9-12-28(17-18)14-15-32-34(7,8)24(4,5)6/h11,13,16,18H,9-10,12,14-15,17H2,1-8H3/t18-/m0/s1.
What are the key properties of tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate?
tert-butyl N-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)-N-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate has a molecular weight of 554.61 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 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-[(3S)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 140807633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).