tert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate

C19H28BrN5O2 — CID 153335004

IUPACtert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
SMILESCCc1nn2c(C)cc(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)nc2c1Br
InChIInChI=1S/C19H28BrN5O2/c1-7-14-16(20)17-21-15(10-12(2)25(17)22-14)23-8-9-24(13(3)11-23)18(26)27-19(4,5)6/h10,13H,7-9,11H2,1-6H3/t13-/m0/s1
InChIKeyPMGACIVHPOUEGW-ZDUSSCGKSA-N
MW438.37 g/mol
LogP3.81
Rot. Bonds2

About tert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate (PubChem CID 153335004) has the molecular formula C19H28BrN5O2 and a molecular weight of 438.37 g/mol. Its IUPAC name is tert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
PubChem CID153335004
Molecular FormulaC19H28BrN5O2
Molecular Weight438.37 g/mol
Exact Mass437.14
IUPAC Nametert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
SMILESCCc1nn2c(C)cc(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)nc2c1Br
InChIInChI=1S/C19H28BrN5O2/c1-7-14-16(20)17-21-15(10-12(2)25(17)22-14)23-8-9-24(13(3)11-23)18(26)27-19(4,5)6/h10,13H,7-9,11H2,1-6H3/t13-/m0/s1
InChIKeyPMGACIVHPOUEGW-ZDUSSCGKSA-N
XLogP3.81
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-3-methylpiperazine-1-carboxylate
CID 153334971
tert-butyl (2R)-4-(6-chloro-2-methylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 133499251
tert-butyl (2R)-4-(6-bromo-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 86329596
tert-butyl (2R)-4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86329117
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 67371513
tert-butyl (2R)-4-(6-methoxypyrazin-2-yl)-2-methylpiperazine-1-carboxylate
CID 70278173
tert-butyl (2S)-4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86331449
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
tert-butyl 4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 66569758
tert-butyl (2R)-2-methyl-4-(5,6,7,8-tetrahydroisoquinolin-3-yl)piperazine-1-carboxylate
CID 176915229
tert-butyl 4-(1,3-dimethylindazol-6-yl)-2-methylpiperazine-1-carboxylate
CID 69105426
tert-butyl (2R)-4-(2-amino-6-cyclopentylpyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 68545431

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate (CID 153335004) is tert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate is CCc1nn2c(C)cc(N3CCN(C(=O)OC(C)(C)C)[C@@H](C)C3)nc2c1Br.
What is the InChIKey of tert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate?
The InChIKey is PMGACIVHPOUEGW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H28BrN5O2/c1-7-14-16(20)17-21-15(10-12(2)25(17)22-14)23-8-9-24(13(3)11-23)18(26)27-19(4,5)6/h10,13H,7-9,11H2,1-6H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate has a molecular weight of 438.37 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-(3-bromo-2-ethyl-7-methylpyrazolo[1,5-a]pyrimidin-5-yl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 153335004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).