1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C63H84N14O5Si2 — CID 157205330

IUPAC1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(C#Cc4ccccc4)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(C(=O)Cc4ccccc4)c(C4CCCNC4)nc23)cn1
InChIInChI=1S/C40H59N7O4Si2.C23H25N7O/c1-40(2,3)51-39(48)45-20-14-17-32(28-45)36-34(19-18-31-15-12-11-13-16-31)38(47-37(43-36)35(26-42-47)33-25-41-44(4)27-33)46(29-49-21-23-52(5,6)7)30-50-22-24-53(8,9)10;1-29-14-17(12-26-29)18-13-27-30-22(24)20(19(31)10-15-6-3-2-4-7-15)21(28-23(18)30)16-8-5-9-25-11-16/h11-13,15-16,25-27,32H,14,17,20-24,28-30H2,1-10H3;2-4,6-7,12-14,16,25H,5,8-11,24H2,1H3
InChIKeyARHAAQUEMOPTAX-UHFFFAOYSA-N
MW1173.63 g/mol
LogP10.68
Rot. Bonds18

About 1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 157205330) has the molecular formula C63H84N14O5Si2 and a molecular weight of 1173.63 g/mol. Its IUPAC name is 1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID157205330
Molecular FormulaC63H84N14O5Si2
Molecular Weight1173.63 g/mol
Exact Mass1172.63
IUPAC Name1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCn1cc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(C#Cc4ccccc4)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(C(=O)Cc4ccccc4)c(C4CCCNC4)nc23)cn1
InChIInChI=1S/C40H59N7O4Si2.C23H25N7O/c1-40(2,3)51-39(48)45-20-14-17-32(28-45)36-34(19-18-31-15-12-11-13-16-31)38(47-37(43-36)35(26-42-47)33-25-41-44(4)27-33)46(29-49-21-23-52(5,6)7)30-50-22-24-53(8,9)10;1-29-14-17(12-26-29)18-13-27-30-22(24)20(19(31)10-15-6-3-2-4-7-15)21(28-23(18)30)16-8-5-9-25-11-16/h11-13,15-16,25-27,32H,14,17,20-24,28-30H2,1-10H3;2-4,6-7,12-14,16,25H,5,8-11,24H2,1H3
InChIKeyARHAAQUEMOPTAX-UHFFFAOYSA-N
XLogP10.68
TPSA202.38 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001173.63
LogP ≤ 510.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

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': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 155213770
Tert-butyl 4-[[4-[2-amino-8-(butan-2-ylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 155213773
tert-butyl 4-[(S)-[4-[2-amino-8-[[(2S)-butan-2-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)pyridin-3-yl]methyl]piperidine-1-carboxylate
CID 155232074
4-[4-amino-1-[(3R)-1-[(E)-4-(methylamino)but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;tert-butyl N-[(E)-4-[(3R)-3-[4-amino-3-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-oxobut-2-enyl]-N-methylcarbamate;methanol
CID 159422578
4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-isocyano-2-pyridinyl)benzamide;tert-butyl (3R)-3-[4-amino-3-[4-[(4-isocyano-2-pyridinyl)carbamoyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetaldehyde
CID 160850576
1-[7-Amino-5-(9-azabicyclo[3.3.1]nonan-3-yl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-9-azabicyclo[3.3.1]nonane-9-carboxylate;1,1,1-trifluoropropan-2-one
CID 161096781
methane;1-(3-pyridin-2-ylpropyl)-N-(3,3,3-trifluoropropyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;5,5,5-trifluoro-1-[1-(3-pyridin-2-ylprop-2-ynyl)-5-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]pentan-1-one
CID 165074619
tert-butyl 4-[(S)-[4-[2-amino-8-(butan-2-ylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 176335753
2-Methoxyethyl 3-[6-acetyl-7-amino-3-[6-(1-methylpyrazol-3-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294326
1-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea
CID 67295337
Tert-butyl 4-(6-acetyl-7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-3-(6-phenylpyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 67494585
1-[5-[6-acetyl-7-amino-5-[(5S)-8-[2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-3-methylurea
CID 68273238

Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of 1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 157205330) is 1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for 1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for 1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is Cn1cc(-c2cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c(C#Cc4ccccc4)c(C4CCCN(C(=O)OC(C)(C)C)C4)nc23)cn1.Cn1cc(-c2cnn3c(N)c(C(=O)Cc4ccccc4)c(C4CCCNC4)nc23)cn1.
What is the InChIKey of 1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is ARHAAQUEMOPTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59N7O4Si2.C23H25N7O/c1-40(2,3)51-39(48)45-20-14-17-32(28-45)36-34(19-18-31-15-12-11-13-16-31)38(47-37(43-36)35(26-42-47)33-25-41-44(4)27-33)46(29-49-21-23-52(5,6)7)30-50-22-24-53(8,9)10;1-29-14-17(12-26-29)18-13-27-30-22(24)20(19(31)10-15-6-3-2-4-7-15)21(28-23(18)30)16-8-5-9-25-11-16/h11-13,15-16,25-27,32H,14,17,20-24,28-30H2,1-10H3;2-4,6-7,12-14,16,25H,5,8-11,24H2,1H3.
What are the key properties of 1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 1173.63 g/mol, XLogP of 10.68, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-(1-methylpyrazol-4-yl)-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl]-2-phenylethanone;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-(2-phenylethynyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 157205330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).