tert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C20H26BrN7O2 — CID 56653104

IUPACtert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C20H26BrN7O2/c1-20(2,3)30-19(29)27-7-5-6-12(11-27)16-15(21)17(22)28-18(25-16)14(9-24-28)13-8-23-26(4)10-13/h8-10,12H,5-7,11,22H2,1-4H3/t12-/m1/s1
InChIKeyFHLOPOPNCOPPHF-GFCCVEGCSA-N
MW476.38 g/mol
LogP3.59
Rot. Bonds2

About tert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 56653104) has the molecular formula C20H26BrN7O2 and a molecular weight of 476.38 g/mol. Its IUPAC name is tert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID56653104
Molecular FormulaC20H26BrN7O2
Molecular Weight476.38 g/mol
Exact Mass475.13
IUPAC Nametert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C20H26BrN7O2/c1-20(2,3)30-19(29)27-7-5-6-12(11-27)16-15(21)17(22)28-18(25-16)14(9-24-28)13-8-23-26(4)10-13/h8-10,12H,5-7,11,22H2,1-4H3/t12-/m1/s1
InChIKeyFHLOPOPNCOPPHF-GFCCVEGCSA-N
XLogP3.59
TPSA103.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Sch-900776
CID 46239015
6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224745
6-Bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-((3S)-piperidin-3-yl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 46239014
6-ethyl-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16224566
6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(pyrrolidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 16226383
6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 53324706
6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(pyrrolidin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 53324707
6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 53326007
5-[[(1S,3R)-3-aminocyclohexyl]methyl]-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 53320317
6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-4-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 53326873
6-bromo-3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 53318087
[(1S,3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]azanium
CID 72200315

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 56653104) is tert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.
What is the InChIKey of tert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is FHLOPOPNCOPPHF-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H26BrN7O2/c1-20(2,3)30-19(29)27-7-5-6-12(11-27)16-15(21)17(22)28-18(25-16)14(9-24-28)13-8-23-26(4)10-13/h8-10,12H,5-7,11,22H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 476.38 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[7-amino-6-bromo-3-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 56653104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).