tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;deuteriopalladium(1+);(Z)-1-ethoxyprop-1-ene;fluoromethane;tetrakis(triphenylphosphane)

C160H194BrFN12O10P4PdSi4 — CID 159271634

About tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;deuteriopalladium(1+);(Z)-1-ethoxyprop-1-ene;fluoromethane;tetrakis(triphenylphosphane)

tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;deuteriopalladium(1+);(Z)-1-ethoxyprop-1-ene;fluoromethane;tetrakis(triphenylphosphane) (PubChem CID 159271634) has the molecular formula C160H194BrFN12O10P4PdSi4 and a molecular weight of 2887.95 g/mol. Its IUPAC name is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;deuteriopalladium(1+);(Z)-1-ethoxyprop-1-ene;fluoromethane;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;deuteriopalladium(1+);(Z)-1-ethoxyprop-1-ene;fluoromethane;tetrakis(triphenylphosphane)
• PubChem CID: 159271634
• Molecular Formula: C160H194BrFN12O10P4PdSi4
• Molecular Weight: 2887.95 g/mol
• Exact Mass: 2884.13
• IUPAC Name: tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;deuteriopalladium(1+);(Z)-1-ethoxyprop-1-ene;fluoromethane;tetrakis(triphenylphosphane)
• SMILES: C/C=C\OCC.CC(C)(C)OC(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.CCO/C=C\c1c(C2CCN(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.[2H][Pd+].[CH2-]F.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C43H64N6O5Si2.C39H57BrN6O4Si2.4C18H15P.C5H10O.CH2F.Pd.H/c1-11-51-24-21-36-39(34-19-22-47(23-20-34)42(50)54-43(2,3)4)46-40-37(35-17-18-38(44-29-35)33-15-13-12-14-16-33)30-45-49(40)41(36)48(31-52-25-27-55(5,6)7)32-53-26-28-56(8,9)10;1-39(2,3)50-38(47)44-19-17-30(18-20-44)35-34(40)37(45(27-48-21-23-51(4,5)6)28-49-22-24-52(7,8)9)46-36(43-35)32(26-42-46)31-15-16-33(41-25-31)29-13-11-10-12-14-29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-6-4-2;1-2;;/h12-18,21,24,29-30,34H,11,19-20,22-23,25-28,31-32H2,1-10H3;10-16,25-26,30H,17-24,27-28H2,1-9H3;4*1-15H;3,5H,4H2,1-2H3;1H2;;/q;;;;;;;-1;+1;/b24-21-;;;;;;5-3-;;;/i;;;;;;;;;1+1
• InChIKey: KXUBPESFSHWQQY-PRRGZFBQSA-N
• XLogP: 35.59
• TPSA: 207.10 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 45
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2887.95
LogP ≤ 5	35.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;deuteriopalladium(1+);(Z)-1-ethoxyprop-1-ene;fluoromethane;tetrakis(triphenylphosphane)?

The IUPAC name of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;deuteriopalladium(1+);(Z)-1-ethoxyprop-1-ene;fluoromethane;tetrakis(triphenylphosphane) (CID 159271634) is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;deuteriopalladium(1+);(Z)-1-ethoxyprop-1-ene;fluoromethane;tetrakis(triphenylphosphane).

What is the SMILES notation for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;deuteriopalladium(1+);(Z)-1-ethoxyprop-1-ene;fluoromethane;tetrakis(triphenylphosphane)?

The canonical SMILES for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;deuteriopalladium(1+);(Z)-1-ethoxyprop-1-ene;fluoromethane;tetrakis(triphenylphosphane) is C/C=C\OCC.CC(C)(C)OC(=O)N1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)CC1.CCO/C=C\c1c(C2CCN(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.[2H][Pd+].[CH2-]F.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 tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;deuteriopalladium(1+);(Z)-1-ethoxyprop-1-ene;fluoromethane;tetrakis(triphenylphosphane)?

The InChIKey is KXUBPESFSHWQQY-PRRGZFBQSA-N. The full InChI is InChI=1S/C43H64N6O5Si2.C39H57BrN6O4Si2.4C18H15P.C5H10O.CH2F.Pd.H/c1-11-51-24-21-36-39(34-19-22-47(23-20-34)42(50)54-43(2,3)4)46-40-37(35-17-18-38(44-29-35)33-15-13-12-14-16-33)30-45-49(40)41(36)48(31-52-25-27-55(5,6)7)32-53-26-28-56(8,9)10;1-39(2,3)50-38(47)44-19-17-30(18-20-44)35-34(40)37(45(27-48-21-23-51(4,5)6)28-49-22-24-52(7,8)9)46-36(43-35)32(26-42-46)31-15-16-33(41-25-31)29-13-11-10-12-14-29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-5-6-4-2;1-2;;/h12-18,21,24,29-30,34H,11,19-20,22-23,25-28,31-32H2,1-10H3;10-16,25-26,30H,17-24,27-28H2,1-9H3;4*1-15H;3,5H,4H2,1-2H3;1H2;;/q;;;;;;;-1;+1;/b24-21-;;;;;;5-3-;;;/i;;;;;;;;;1+1.

What are the key properties of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;deuteriopalladium(1+);(Z)-1-ethoxyprop-1-ene;fluoromethane;tetrakis(triphenylphosphane)?

tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;deuteriopalladium(1+);(Z)-1-ethoxyprop-1-ene;fluoromethane;tetrakis(triphenylphosphane) has a molecular weight of 2887.95 g/mol, XLogP of 35.59, 45 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-[(Z)-2-ethoxyethenyl]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;deuteriopalladium(1+);(Z)-1-ethoxyprop-1-ene;fluoromethane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159271634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).