4-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide

C67H93N15O10Si2 — CID 158953886

IUPAC4-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide
SMILESC=C(OCC)c1c(C2CCC(OCCOC)(C(N)=O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.COCCOC1(C(N)=O)CCC(c2nc3c(-c4ccc(-c5ncc[nH]5)nc4)cnn3c(N)c2C(C)=O)CC1
InChIInChI=1S/C41H63N7O6Si2.C26H30N8O4/c1-10-53-30(2)36-37(31-15-17-41(18-16-31,40(42)49)54-21-20-50-3)46-38-33(32-13-14-35(44-26-32)34-12-11-19-43-34)27-45-48(38)39(36)47(28-51-22-24-55(4,5)6)29-52-23-25-56(7,8)9;1-15(35)20-21(16-5-7-26(8-6-16,25(28)36)38-12-11-37-2)33-24-18(14-32-34(24)22(20)27)17-3-4-19(31-13-17)23-29-9-10-30-23/h11,13-14,19,26-27,31H,2,10,12,15-18,20-25,28-29H2,1,3-9H3,(H2,42,49);3-4,9-10,13-14,16H,5-8,11-12,27H2,1-2H3,(H2,28,36)(H,29,30)
InChIKeyJLTPRUBOICCFMK-UHFFFAOYSA-N
MW1324.75 g/mol
LogP9.99
Rot. Bonds31

About 4-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide

4-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide (PubChem CID 158953886) has the molecular formula C67H93N15O10Si2 and a molecular weight of 1324.75 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide
PubChem CID158953886
Molecular FormulaC67H93N15O10Si2
Molecular Weight1324.75 g/mol
Exact Mass1323.68
IUPAC Name4-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide
SMILESC=C(OCC)c1c(C2CCC(OCCOC)(C(N)=O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.COCCOC1(C(N)=O)CCC(c2nc3c(-c4ccc(-c5ncc[nH]5)nc4)cnn3c(N)c2C(C)=O)CC1
InChIInChI=1S/C41H63N7O6Si2.C26H30N8O4/c1-10-53-30(2)36-37(31-15-17-41(18-16-31,40(42)49)54-21-20-50-3)46-38-33(32-13-14-35(44-26-32)34-12-11-19-43-34)27-45-48(38)39(36)47(28-51-22-24-55(4,5)6)29-52-23-25-56(7,8)9;1-15(35)20-21(16-5-7-26(8-6-16,25(28)36)38-12-11-37-2)33-24-18(14-32-34(24)22(20)27)17-3-4-19(31-13-17)23-29-9-10-30-23/h11,13-14,19,26-27,31H,2,10,12,15-18,20-25,28-29H2,1,3-9H3,(H2,42,49);3-4,9-10,13-14,16H,5-8,11-12,27H2,1-2H3,(H2,28,36)(H,29,30)
InChIKeyJLTPRUBOICCFMK-UHFFFAOYSA-N
XLogP9.99
TPSA324.32 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001324.75
LogP ≤ 59.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide?
The IUPAC name of 4-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide (CID 158953886) is 4-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide is C=C(OCC)c1c(C2CCC(OCCOC)(C(N)=O)CC2)nc2c(-c3ccc(C4=NC=CC4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.COCCOC1(C(N)=O)CCC(c2nc3c(-c4ccc(-c5ncc[nH]5)nc4)cnn3c(N)c2C(C)=O)CC1.
What is the InChIKey of 4-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide?
The InChIKey is JLTPRUBOICCFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H63N7O6Si2.C26H30N8O4/c1-10-53-30(2)36-37(31-15-17-41(18-16-31,40(42)49)54-21-20-50-3)46-38-33(32-13-14-35(44-26-32)34-12-11-19-43-34)27-45-48(38)39(36)47(28-51-22-24-55(4,5)6)29-52-23-25-56(7,8)9;1-15(35)20-21(16-5-7-26(8-6-16,25(28)36)38-12-11-37-2)33-24-18(14-32-34(24)22(20)27)17-3-4-19(31-13-17)23-29-9-10-30-23/h11,13-14,19,26-27,31H,2,10,12,15-18,20-25,28-29H2,1,3-9H3,(H2,42,49);3-4,9-10,13-14,16H,5-8,11-12,27H2,1-2H3,(H2,28,36)(H,29,30).
What are the key properties of 4-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide?
4-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide has a molecular weight of 1324.75 g/mol, XLogP of 9.99, 31 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-acetyl-7-amino-3-[6-(1H-imidazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide;4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-[6-(3H-pyrrol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-1-(2-methoxyethoxy)cyclohexane-1-carboxamide is sourced from PubChem (CID 158953886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).