2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate

C95H126Br3N15O10Si4 — CID 158300006

IUPAC2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C37H54BrN5O4Si2.C35H50BrN5O4Si2.C23H22BrN5O2/c1-8-47-33(44)21-27-13-15-28(16-14-27)35-34(38)37(42(25-45-17-19-48(2,3)4)26-46-18-20-49(5,6)7)43-36(41-35)31(24-40-43)30-22-29-11-9-10-12-32(29)39-23-30;1-46(2,3)17-15-44-23-40(24-45-16-18-47(4,5)6)35-32(36)33(26-13-11-25(12-14-26)19-31(42)43)39-34-29(22-38-41(34)35)28-20-27-9-7-8-10-30(27)37-21-28;24-20-21(14-7-5-13(6-8-14)9-19(30)31)28-23-17(12-27-29(23)22(20)25)16-10-15-3-1-2-4-18(15)26-11-16/h9-12,22-24,27-28H,8,13-21,25-26H2,1-7H3;7-10,20-22,25-26H,11-19,23-24H2,1-6H3,(H,42,43);1-4,10-14H,5-9,25H2,(H,30,31)
InChIKeyGMJRBEVUBYJDQD-UHFFFAOYSA-N
MW1990.20 g/mol
LogP23.29
Rot. Bonds35

About 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate

2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate (PubChem CID 158300006) has the molecular formula C95H126Br3N15O10Si4 and a molecular weight of 1990.20 g/mol. Its IUPAC name is 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate.

Molecular Properties

Compound Name2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
PubChem CID158300006
Molecular FormulaC95H126Br3N15O10Si4
Molecular Weight1990.20 g/mol
Exact Mass1985.64
IUPAC Name2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
SMILESCCOC(=O)CC1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12
InChIInChI=1S/C37H54BrN5O4Si2.C35H50BrN5O4Si2.C23H22BrN5O2/c1-8-47-33(44)21-27-13-15-28(16-14-27)35-34(38)37(42(25-45-17-19-48(2,3)4)26-46-18-20-49(5,6)7)43-36(41-35)31(24-40-43)30-22-29-11-9-10-12-32(29)39-23-30;1-46(2,3)17-15-44-23-40(24-45-16-18-47(4,5)6)35-32(36)33(26-13-11-25(12-14-26)19-31(42)43)39-34-29(22-38-41(34)35)28-20-27-9-7-8-10-30(27)37-21-28;24-20-21(14-7-5-13(6-8-14)9-19(30)31)28-23-17(12-27-29(23)22(20)25)16-10-15-3-1-2-4-18(15)26-11-16/h9-12,22-24,27-28H,8,13-21,25-26H2,1-7H3;7-10,20-22,25-26H,11-19,23-24H2,1-6H3,(H,42,43);1-4,10-14H,5-9,25H2,(H,30,31)
InChIKeyGMJRBEVUBYJDQD-UHFFFAOYSA-N
XLogP23.29
TPSA299.56 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001990.20
LogP ≤ 523.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate with MolForge

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Related Compounds

Ethyl 4-[[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexane-1-carboxylate
CID 67518034
2-[4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87421796
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88216498
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88579573
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88579588
Ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
CID 144337324
2-[3-(7-Amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate;2,2,2-trifluoroacetaldehyde
CID 158696012
1-(7-amino-5-morpholin-4-yl-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)ethanone;6-bromo-5-morpholin-4-yl-3-quinolin-3-yl-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;2-ethoxyprop-1-ene;palladium;2,2,2-trifluoroacetic acid;tetrakis(triphenylphosphane)
CID 159743478
6-cyclohexyl-10-(6-fluoroquinolin-3-yl)-4-methyl-N,N-bis(2-trimethylsilylethoxymethyl)-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-amine;10-(6-fluoroquinolin-3-yl)-4-methyl-6-piperidin-4-yl-1,6,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-2,4,7,9,11-pentaen-2-amine;2,2,2-trifluoroacetic acid
CID 161815418
2-[4-(7-Amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]propanoic acid
CID 58173436
2-(4-(7-Amino-6-bromo-3-(quinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl)acetic acid
CID 58173444
4-(7-Amino-6-bromo-3-quinolin-3-yl-pyrazolo[1,5-a]pyrimidin-5-yl)-cyclohexanecarboxylic acid
CID 58173446

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The IUPAC name of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate (CID 158300006) is 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate.
What is the SMILES notation for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The canonical SMILES for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate is CCOC(=O)CC1CCC(c2nc3c(-c4cnc5ccccc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.Nc1c(Br)c(C2CCC(CC(=O)O)CC2)nc2c(-c3cnc4ccccc4c3)cnn12.
What is the InChIKey of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
The InChIKey is GMJRBEVUBYJDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54BrN5O4Si2.C35H50BrN5O4Si2.C23H22BrN5O2/c1-8-47-33(44)21-27-13-15-28(16-14-27)35-34(38)37(42(25-45-17-19-48(2,3)4)26-46-18-20-49(5,6)7)43-36(41-35)31(24-40-43)30-22-29-11-9-10-12-32(29)39-23-30;1-46(2,3)17-15-44-23-40(24-45-16-18-47(4,5)6)35-32(36)33(26-13-11-25(12-14-26)19-31(42)43)39-34-29(22-38-41(34)35)28-20-27-9-7-8-10-30(27)37-21-28;24-20-21(14-7-5-13(6-8-14)9-19(30)31)28-23-17(12-27-29(23)22(20)25)16-10-15-3-1-2-4-18(15)26-11-16/h9-12,22-24,27-28H,8,13-21,25-26H2,1-7H3;7-10,20-22,25-26H,11-19,23-24H2,1-6H3,(H,42,43);1-4,10-14H,5-9,25H2,(H,30,31).
What are the key properties of 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate?
2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate has a molecular weight of 1990.20 g/mol, XLogP of 23.29, 35 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]acetic acid;2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetic acid;ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate is sourced from PubChem (CID 158300006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).