tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid

C70H90N10O6Si2 — CID 157342470

IUPACtert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid
SMILESC.C/C=C\c1c(C2CCC(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.O=C(O)C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1
InChIInChI=1S/C43H63N5O4Si2.C26H23N5O2.CH4/c1-11-15-36-39(33-18-20-34(21-19-33)42(49)52-43(2,3)4)46-40-37(35-22-23-38(44-28-35)32-16-13-12-14-17-32)29-45-48(40)41(36)47(30-50-24-26-53(5,6)7)31-51-25-27-54(8,9)10;32-26(33)18-8-6-17(7-9-18)23-20-12-13-27-24(20)31-25(30-23)21(15-29-31)19-10-11-22(28-14-19)16-4-2-1-3-5-16;/h11-17,22-23,28-29,33-34H,18-21,24-27,30-31H2,1-10H3;1-5,10-15,17-18,27H,6-9H2,(H,32,33);1H4/b15-11-;;
InChIKeyBGOFCVYQYZFPKD-VGUYJMDASA-N
MW1223.73 g/mol
LogP16.47
Rot. Bonds20

About tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid

tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 157342470) has the molecular formula C70H90N10O6Si2 and a molecular weight of 1223.73 g/mol. Its IUPAC name is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid
PubChem CID157342470
Molecular FormulaC70H90N10O6Si2
Molecular Weight1223.73 g/mol
Exact Mass1222.66
IUPAC Nametert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid
SMILESC.C/C=C\c1c(C2CCC(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.O=C(O)C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1
InChIInChI=1S/C43H63N5O4Si2.C26H23N5O2.CH4/c1-11-15-36-39(33-18-20-34(21-19-33)42(49)52-43(2,3)4)46-40-37(35-22-23-38(44-28-35)32-16-13-12-14-17-32)29-45-48(40)41(36)47(30-50-24-26-53(5,6)7)31-51-25-27-54(8,9)10;32-26(33)18-8-6-17(7-9-18)23-20-12-13-27-24(20)31-25(30-23)21(15-29-31)19-10-11-22(28-14-19)16-4-2-1-3-5-16;/h11-17,22-23,28-29,33-34H,18-21,24-27,30-31H2,1-10H3;1-5,10-15,17-18,27H,6-9H2,(H,32,33);1H4/b15-11-;;
InChIKeyBGOFCVYQYZFPKD-VGUYJMDASA-N
XLogP16.47
TPSA187.25 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.73
LogP ≤ 516.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87421807
2-[4-[7-[Bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87421838
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-pyrimidin-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88214753
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetate
CID 88214896
Ethyl 4-[10-(6-fluoro-7,8-dihydroquinolin-3-yl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]-1-methylcyclohexane-1-carboxylate
CID 137066137
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
5-cyclohexyl-3-(6-phenyl-3-pyridinyl)-N,N-bis(2-trimethylsilylethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine;5-cyclohexyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-amine;2,2,2-trifluoroacetic acid
CID 158709154
Methyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-hydroxycyclohexyl]acetate
CID 66583471
Ethyl 4-[6-(benzotriazol-1-yl)-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
CID 66583597
Ethyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methylcyclohexane-1-carboxylate
CID 66583703
2-methoxyethyl 4-[3-[6-(1H-imidazol-2-yl)-3-pyridinyl]-6-iodo-7-(2-trimethylsilylethoxymethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxylate
CID 66583889
Ethyl 2-[4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]acetate
CID 66733471

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid (CID 157342470) is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid is C.C/C=C\c1c(C2CCC(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.O=C(O)C1CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c3[nH]ccc23)CC1.
What is the InChIKey of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is BGOFCVYQYZFPKD-VGUYJMDASA-N. The full InChI is InChI=1S/C43H63N5O4Si2.C26H23N5O2.CH4/c1-11-15-36-39(33-18-20-34(21-19-33)42(49)52-43(2,3)4)46-40-37(35-22-23-38(44-28-35)32-16-13-12-14-17-32)29-45-48(40)41(36)47(30-50-24-26-53(5,6)7)31-51-25-27-54(8,9)10;32-26(33)18-8-6-17(7-9-18)23-20-12-13-27-24(20)31-25(30-23)21(15-29-31)19-10-11-22(28-14-19)16-4-2-1-3-5-16;/h11-17,22-23,28-29,33-34H,18-21,24-27,30-31H2,1-10H3;1-5,10-15,17-18,27H,6-9H2,(H,32,33);1H4/b15-11-;;.
What are the key properties of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?
tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 1223.73 g/mol, XLogP of 16.47, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)-6-[(Z)-prop-1-enyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methane;4-[10-(6-phenyl-3-pyridinyl)-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157342470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).