5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane)

C155H195BrN10O7P4PdSi4Sn — CID 158098912

IUPAC5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane)
SMILESC/C=C\[Sn](CCCC)(CCCC)CCCC.CCO/C=C\c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C=O)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C=O)nc3)cnn12.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H55N5O4Si2.C32H48BrN5O3Si2.4C18H15P.3C4H9.C3H5.Pd.Sn/c1-8-43-14-13-32-34(30-20-27-9-10-28(19-27)21-30)39-35-33(29-11-12-31(24-42)37-22-29)23-38-41(35)36(32)40(25-44-15-17-46(2,3)4)26-45-16-18-47(5,6)7;1-42(2,3)13-11-40-21-37(22-41-12-14-43(4,5)6)32-29(33)30(26-16-23-7-8-24(15-23)17-26)36-31-28(19-35-38(31)32)25-9-10-27(20-39)34-18-25;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-3-4-2;1-3-2;;/h11-14,22-24,27-28,30H,8-10,15-21,25-26H2,1-7H3;9-10,18-20,23-24,26H,7-8,11-17,21-22H2,1-6H3;4*1-15H;3*1,3-4H2,2H3;1,3H,2H3;;/b14-13-;;;;;;;;;;;/t27-,28+,30?;23-,24+,26?;;;;;;;;;;
InChIKeyFPAAKBMDKCVORV-QYLHYSDCSA-N
MW2851.60 g/mol
LogP36.15
Rot. Bonds53

About 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane)

5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane) (PubChem CID 158098912) has the molecular formula C155H195BrN10O7P4PdSi4Sn and a molecular weight of 2851.60 g/mol. Its IUPAC name is 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane)
PubChem CID158098912
Molecular FormulaC155H195BrN10O7P4PdSi4Sn
Molecular Weight2851.60 g/mol
Exact Mass2849.05
IUPAC Name5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane)
SMILESC/C=C\[Sn](CCCC)(CCCC)CCCC.CCO/C=C\c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C=O)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C=O)nc3)cnn12.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C36H55N5O4Si2.C32H48BrN5O3Si2.4C18H15P.3C4H9.C3H5.Pd.Sn/c1-8-43-14-13-32-34(30-20-27-9-10-28(19-27)21-30)39-35-33(29-11-12-31(24-42)37-22-29)23-38-41(35)36(32)40(25-44-15-17-46(2,3)4)26-45-16-18-47(5,6)7;1-42(2,3)13-11-40-21-37(22-41-12-14-43(4,5)6)32-29(33)30(26-16-23-7-8-24(15-23)17-26)36-31-28(19-35-38(31)32)25-9-10-27(20-39)34-18-25;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-3-4-2;1-3-2;;/h11-14,22-24,27-28,30H,8-10,15-21,25-26H2,1-7H3;9-10,18-20,23-24,26H,7-8,11-17,21-22H2,1-6H3;4*1-15H;3*1,3-4H2,2H3;1,3H,2H3;;/b14-13-;;;;;;;;;;;/t27-,28+,30?;23-,24+,26?;;;;;;;;;;
InChIKeyFPAAKBMDKCVORV-QYLHYSDCSA-N
XLogP36.15
TPSA172.93 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds53
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002851.60
LogP ≤ 536.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane)?
The IUPAC name of 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane) (CID 158098912) is 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane).
What is the SMILES notation for 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane)?
The canonical SMILES for 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane) is C/C=C\[Sn](CCCC)(CCCC)CCCC.CCO/C=C\c1c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C=O)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(C2C[C@H]3CC[C@@H](C2)C3)nc2c(-c3ccc(C=O)nc3)cnn12.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane)?
The InChIKey is FPAAKBMDKCVORV-QYLHYSDCSA-N. The full InChI is InChI=1S/C36H55N5O4Si2.C32H48BrN5O3Si2.4C18H15P.3C4H9.C3H5.Pd.Sn/c1-8-43-14-13-32-34(30-20-27-9-10-28(19-27)21-30)39-35-33(29-11-12-31(24-42)37-22-29)23-38-41(35)36(32)40(25-44-15-17-46(2,3)4)26-45-16-18-47(5,6)7;1-42(2,3)13-11-40-21-37(22-41-12-14-43(4,5)6)32-29(33)30(26-16-23-7-8-24(15-23)17-26)36-31-28(19-35-38(31)32)25-9-10-27(20-39)34-18-25;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3*1-3-4-2;1-3-2;;/h11-14,22-24,27-28,30H,8-10,15-21,25-26H2,1-7H3;9-10,18-20,23-24,26H,7-8,11-17,21-22H2,1-6H3;4*1-15H;3*1,3-4H2,2H3;1,3H,2H3;;/b14-13-;;;;;;;;;;;/t27-,28+,30?;23-,24+,26?;;;;;;;;;;.
What are the key properties of 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane)?
5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane) has a molecular weight of 2851.60 g/mol, XLogP of 36.15, 53 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carbaldehyde;palladium;tributyl-[(Z)-prop-1-enyl]stannane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 158098912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).