tert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate

C42H49BrN10O6 — CID 157164582

IUPACtert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(-c3cnc4c(Br)cnn4c3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(O)(c2ccc(-c3cnc4ccnn4c3)cn2)CC1
InChIInChI=1S/C21H24BrN5O3.C21H25N5O3/c1-20(2,3)30-19(28)26-8-6-21(29,7-9-26)17-5-4-14(10-23-17)15-11-24-18-16(22)12-25-27(18)13-15;1-20(2,3)29-19(27)25-10-7-21(28,8-11-25)17-5-4-15(12-22-17)16-13-23-18-6-9-24-26(18)14-16/h4-5,10-13,29H,6-9H2,1-3H3;4-6,9,12-14,28H,7-8,10-11H2,1-3H3
InChIKeyAMTLCYOAPGHKOW-UHFFFAOYSA-N
MW869.82 g/mol
LogP6.78
Rot. Bonds4

About tert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate

tert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate (PubChem CID 157164582) has the molecular formula C42H49BrN10O6 and a molecular weight of 869.82 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate
PubChem CID157164582
Molecular FormulaC42H49BrN10O6
Molecular Weight869.82 g/mol
Exact Mass868.30
IUPAC Nametert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(-c3cnc4c(Br)cnn4c3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(O)(c2ccc(-c3cnc4ccnn4c3)cn2)CC1
InChIInChI=1S/C21H24BrN5O3.C21H25N5O3/c1-20(2,3)30-19(28)26-8-6-21(29,7-9-26)17-5-4-14(10-23-17)15-11-24-18-16(22)12-25-27(18)13-15;1-20(2,3)29-19(27)25-10-7-21(28,8-11-25)17-5-4-15(12-22-17)16-13-23-18-6-9-24-26(18)14-16/h4-5,10-13,29H,6-9H2,1-3H3;4-6,9,12-14,28H,7-8,10-11H2,1-3H3
InChIKeyAMTLCYOAPGHKOW-UHFFFAOYSA-N
XLogP6.78
TPSA185.70 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.82
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze tert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate
CID 159373138
tert-butyl 3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperidine-1-carboxylate;tert-butyl 3-(4-pyrazolo[1,5-a]pyrimidin-6-ylphenyl)piperidine-1-carboxylate
CID 158159281
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane
CID 144698217
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)piperazin-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-pyrazolo[1,5-a]pyrimidin-6-ylpiperazin-1-yl)piperidine-1-carboxylate
CID 159155234
3-bromo-6-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine;6-(6-piperidin-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 159614326
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]-4-methylpiperidine-1-carboxylate;6-[4-(4-methylpiperidin-4-yl)phenyl]-3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidine
CID 158839883
tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate
CID 118670163
tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657
tert-butyl 4-hydroxy-4-[3-[6-(methylamino)-3-pyridinyl]-2-pyridinyl]piperidine-1-carboxylate
CID 175022119
tert-butyl 4-[2-[[5-[3-[(1E)-1-(2-methyl-3-pyridinyl)buta-1,3-dienyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-pyridinyl]oxy]ethyl]piperazine-1-carboxylate
CID 144728063
tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carboxylate
CID 118975176
ethane;5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 145001741

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate (CID 157164582) is tert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2ccc(-c3cnc4c(Br)cnn4c3)cn2)CC1.CC(C)(C)OC(=O)N1CCC(O)(c2ccc(-c3cnc4ccnn4c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate?
The InChIKey is AMTLCYOAPGHKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O3.C21H25N5O3/c1-20(2,3)30-19(28)26-8-6-21(29,7-9-26)17-5-4-14(10-23-17)15-11-24-18-16(22)12-25-27(18)13-15;1-20(2,3)29-19(27)25-10-7-21(28,8-11-25)17-5-4-15(12-22-17)16-13-23-18-6-9-24-26(18)14-16/h4-5,10-13,29H,6-9H2,1-3H3;4-6,9,12-14,28H,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate?
tert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate has a molecular weight of 869.82 g/mol, XLogP of 6.78, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)-2-pyridinyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-hydroxy-4-(5-pyrazolo[1,5-a]pyrimidin-6-yl-2-pyridinyl)piperidine-1-carboxylate is sourced from PubChem (CID 157164582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).