tert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate

C15H20Br2N6O2 — CID 58972390

IUPACtert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2nc3c(Br)cnn3c(N)c2Br)C1
InChIInChI=1S/C15H20Br2N6O2/c1-15(2,3)25-14(24)20-8-4-5-22(7-8)13-10(17)11(18)23-12(21-13)9(16)6-19-23/h6,8H,4-5,7,18H2,1-3H3,(H,20,24)/t8-/m0/s1
InChIKeyCQFINWIIAWRYTI-QMMMGPOBSA-N
MW476.17 g/mol
LogP2.94
Rot. Bonds2

About tert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate (PubChem CID 58972390) has the molecular formula C15H20Br2N6O2 and a molecular weight of 476.17 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate
PubChem CID58972390
Molecular FormulaC15H20Br2N6O2
Molecular Weight476.17 g/mol
Exact Mass474.00
IUPAC Nametert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2nc3c(Br)cnn3c(N)c2Br)C1
InChIInChI=1S/C15H20Br2N6O2/c1-15(2,3)25-14(24)20-8-4-5-22(7-8)13-10(17)11(18)23-12(21-13)9(16)6-19-23/h6,8H,4-5,7,18H2,1-3H3,(H,20,24)/t8-/m0/s1
InChIKeyCQFINWIIAWRYTI-QMMMGPOBSA-N
XLogP2.94
TPSA97.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.17
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(3S)-1-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate
CID 58972318
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-(3-bromo-5-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 139392588
tert-butyl N-[1-(4-amino-1-methylpyrazol-3-yl)pyrrolidin-3-yl]carbamate
CID 122613808
tert-butyl N-[(3R)-1-(3-methoxypyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 125461656
tert-butyl N-[(3R)-1-(3-methoxyquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 71648476
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
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
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
tert-butyl N-[1-(6-methylpyrazin-2-yl)pyrrolidin-3-yl]carbamate
CID 133470611
tert-butyl N-[1-(1-tert-butyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)pyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate (CID 58972390) is tert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2nc3c(Br)cnn3c(N)c2Br)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is CQFINWIIAWRYTI-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H20Br2N6O2/c1-15(2,3)25-14(24)20-8-4-5-22(7-8)13-10(17)11(18)23-12(21-13)9(16)6-19-23/h6,8H,4-5,7,18H2,1-3H3,(H,20,24)/t8-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 476.17 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(7-amino-3,6-dibromopyrazolo[1,5-a]pyrimidin-5-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 58972390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).