5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

C73H118BIN10O10Si4 — CID 157168142

IUPAC5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESC.COC(=O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(I)cnn12
InChIInChI=1S/C33H51N5O4Si2.C26H45IN4O2Si2.C13H18BNO4.CH4/c1-40-33(39)29-11-10-26(20-34-29)28-21-35-38-31(19-30(36-32(28)38)27-17-24-8-9-25(16-24)18-27)37(22-41-12-14-43(2,3)4)23-42-13-15-44(5,6)7;1-34(2,3)11-9-32-18-30(19-33-10-12-35(4,5)6)25-16-24(29-26-23(27)17-28-31(25)26)22-14-20-7-8-21(13-20)15-22;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;/h10-11,19-21,24-25,27H,8-9,12-18,22-23H2,1-7H3;16-17,20-22H,7-15,18-19H2,1-6H3;6-8H,1-5H3;1H4/t24-,25+,27?;20-,21+,22?;;
InChIKeyANDQKCZFKFQNGM-VFEPWSLXSA-N
MW1545.87 g/mol
LogP16.16
Rot. Bonds28

About 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate

5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (PubChem CID 157168142) has the molecular formula C73H118BIN10O10Si4 and a molecular weight of 1545.87 g/mol. Its IUPAC name is 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Name5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
PubChem CID157168142
Molecular FormulaC73H118BIN10O10Si4
Molecular Weight1545.87 g/mol
Exact Mass1544.72
IUPAC Name5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
SMILESC.COC(=O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(I)cnn12
InChIInChI=1S/C33H51N5O4Si2.C26H45IN4O2Si2.C13H18BNO4.CH4/c1-40-33(39)29-11-10-26(20-34-29)28-21-35-38-31(19-30(36-32(28)38)27-17-24-8-9-25(16-24)18-27)37(22-41-12-14-43(2,3)4)23-42-13-15-44(5,6)7;1-34(2,3)11-9-32-18-30(19-33-10-12-35(4,5)6)25-16-24(29-26-23(27)17-28-31(25)26)22-14-20-7-8-21(13-20)15-22;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;/h10-11,19-21,24-25,27H,8-9,12-18,22-23H2,1-7H3;16-17,20-22H,7-15,18-19H2,1-6H3;6-8H,1-5H3;1H4/t24-,25+,27?;20-,21+,22?;;
InChIKeyANDQKCZFKFQNGM-VFEPWSLXSA-N
XLogP16.16
TPSA200.62 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001545.87
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-2,2,2-trifluoroethanol;5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)-2H-pyrazolo[1,5-a]pyrimidin-2-ylium-7-amine;2,2,2-trifluoro-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethanol
CID 157113432
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294368
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294370
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294447
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294452
tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294647
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294651
potassium 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate
CID 67294924
5-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-5-[(1R,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylic acid
CID 67294925
Butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-methoxycarbonyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67295106
methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate
CID 71128165
methyl 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-carboxylate
CID 71128166

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The IUPAC name of 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate (CID 157168142) is 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate.
What is the SMILES notation for 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The canonical SMILES for 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is C.COC(=O)c1ccc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C4C[C@H]5CC[C@@H](C4)C5)nc23)cn1.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(C2C[C@H]3CC[C@@H](C2)C3)nc2c(I)cnn12.
What is the InChIKey of 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
The InChIKey is ANDQKCZFKFQNGM-VFEPWSLXSA-N. The full InChI is InChI=1S/C33H51N5O4Si2.C26H45IN4O2Si2.C13H18BNO4.CH4/c1-40-33(39)29-11-10-26(20-34-29)28-21-35-38-31(19-30(36-32(28)38)27-17-24-8-9-25(16-24)18-27)37(22-41-12-14-43(2,3)4)23-42-13-15-44(5,6)7;1-34(2,3)11-9-32-18-30(19-33-10-12-35(4,5)6)25-16-24(29-26-23(27)17-28-31(25)26)22-14-20-7-8-21(13-20)15-22;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;/h10-11,19-21,24-25,27H,8-9,12-18,22-23H2,1-7H3;16-17,20-22H,7-15,18-19H2,1-6H3;6-8H,1-5H3;1H4/t24-,25+,27?;20-,21+,22?;;.
What are the key properties of 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate?
5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate has a molecular weight of 1545.87 g/mol, XLogP of 16.16, 28 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5S)-3-bicyclo[3.2.1]octanyl]-3-iodo-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;methane;methyl 5-[5-[(1S,5R)-3-bicyclo[3.2.1]octanyl]-7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate is sourced from PubChem (CID 157168142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).