tert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

C43H52Br2N12O5 — CID 158291041

IUPACtert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4cccnc4)cnn3c(N)c2Br)C1.COc1ccc(-c2cnn3c(N)c(Br)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C22H27BrN6O3.C21H25BrN6O2/c1-22(2,3)32-21(30)28-9-5-6-14(12-28)18-17(23)19(24)29-20(27-18)15(11-26-29)13-7-8-16(31-4)25-10-13;1-21(2,3)30-20(29)27-9-5-7-14(12-27)17-16(22)18(23)28-19(26-17)15(11-25-28)13-6-4-8-24-10-13/h7-8,10-11,14H,5-6,9,12,24H2,1-4H3;4,6,8,10-11,14H,5,7,9,12,23H2,1-3H3
InChIKeyGLIVQMSFQMPPMI-UHFFFAOYSA-N
MW976.78 g/mol
LogP8.51
Rot. Bonds5

About tert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate

tert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (PubChem CID 158291041) has the molecular formula C43H52Br2N12O5 and a molecular weight of 976.78 g/mol. Its IUPAC name is tert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
PubChem CID158291041
Molecular FormulaC43H52Br2N12O5
Molecular Weight976.78 g/mol
Exact Mass974.26
IUPAC Nametert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4cccnc4)cnn3c(N)c2Br)C1.COc1ccc(-c2cnn3c(N)c(Br)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1
InChIInChI=1S/C22H27BrN6O3.C21H25BrN6O2/c1-22(2,3)32-21(30)28-9-5-6-14(12-28)18-17(23)19(24)29-20(27-18)15(11-26-29)13-7-8-16(31-4)25-10-13;1-21(2,3)30-20(29)27-9-5-7-14(12-27)17-16(22)18(23)28-19(26-17)15(11-25-28)13-6-4-8-24-10-13/h7-8,10-11,14H,5-6,9,12,24H2,1-4H3;4,6,8,10-11,14H,5,7,9,12,23H2,1-3H3
InChIKeyGLIVQMSFQMPPMI-UHFFFAOYSA-N
XLogP8.51
TPSA206.51 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500976.78
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

Ethyl 3-(3-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 44225585
US10023570, Example 712
CID 124200510
tert-butyl N-[2-[5-fluoro-7-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridyl)propyl]carbamate
CID 118142856
tert-butyl N-[2-[5-fluoro-7-[2-(N-(2-methylpyrazol-3-yl)anilino)pyrimidin-4-yl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-3-(6-methoxy-3-pyridinyl)propyl]carbamate
CID 118143128
1-[4-[7-Amino-6-bromo-3-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methylpropan-1-one
CID 144072698
2-[3-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-N'-methanimidoyl-2-oxoethanimidamide
CID 144226034
2-[2-[2-[7-amino-6-bromo-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]propyl]-5-methylpyrrolidin-1-yl]-N'-methanimidoyl-2-oxoethanimidamide
CID 144226073
3-bromo-N-[(1-hydroxy-6-methoxypyridin-1-ium-3-yl)methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(2,2,2-trifluoroethoxy)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 158001368
6-(4-Methoxyphenyl)-5-methyl-3-pyridin-2-ylpyrazolo[1,5-a]pyrimidin-2-amine;6-(4-methoxyphenyl)-3-pyridin-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 159585785
tert-butyl 4-[4-[3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidine-1-carboxylate
CID 159465878
Benzyl 3-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 10099080
Benzyl 4-[3-bromo-7-(pyridin-3-yloxycarbonylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 10370336

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate (CID 158291041) is tert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2nc3c(-c4cccnc4)cnn3c(N)c2Br)C1.COc1ccc(-c2cnn3c(N)c(Br)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.
What is the InChIKey of tert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
The InChIKey is GLIVQMSFQMPPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN6O3.C21H25BrN6O2/c1-22(2,3)32-21(30)28-9-5-6-14(12-28)18-17(23)19(24)29-20(27-18)15(11-26-29)13-7-8-16(31-4)25-10-13;1-21(2,3)30-20(29)27-9-5-7-14(12-27)17-16(22)18(23)28-19(26-17)15(11-25-28)13-6-4-8-24-10-13/h7-8,10-11,14H,5-6,9,12,24H2,1-4H3;4,6,8,10-11,14H,5,7,9,12,23H2,1-3H3.
What are the key properties of tert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate?
tert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate has a molecular weight of 976.78 g/mol, XLogP of 8.51, 5 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-amino-6-bromo-3-(6-methoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-(7-amino-6-bromo-3-pyridin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 158291041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).