4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid

C52H49N11O5 — CID 159392393

IUPAC4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CCC(C(=O)O)CC5)nc34)cn2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c3nc(C3CCC(C(=O)O)CC3)c3c(C)[nH]nc34)cn2)c([2H])c1[2H]
InChIInChI=1S/C26H24N6O2.C26H25N5O3/c1-15-22-23(17-7-9-18(10-8-17)26(33)34)29-24-20(14-28-32(24)25(22)31-30-15)19-11-12-21(27-13-19)16-5-3-2-4-6-16;1-15(32)22-23(17-7-9-18(10-8-17)26(33)34)30-25-20(14-29-31(25)24(22)27)19-11-12-21(28-13-19)16-5-3-2-4-6-16/h2-6,11-14,17-18H,7-10H2,1H3,(H,30,31)(H,33,34);2-6,11-14,17-18H,7-10,27H2,1H3,(H,33,34)/i2*2D,3D,4D,5D,6D
InChIKeyLMGZPTVIDXSGPN-MKLQEVGASA-N
MW918.10 g/mol
LogP9.60
Rot. Bonds9

About 4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid

4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid (PubChem CID 159392393) has the molecular formula C52H49N11O5 and a molecular weight of 918.10 g/mol. Its IUPAC name is 4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid
PubChem CID159392393
Molecular FormulaC52H49N11O5
Molecular Weight918.10 g/mol
Exact Mass917.45
IUPAC Name4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CCC(C(=O)O)CC5)nc34)cn2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c3nc(C3CCC(C(=O)O)CC3)c3c(C)[nH]nc34)cn2)c([2H])c1[2H]
InChIInChI=1S/C26H24N6O2.C26H25N5O3/c1-15-22-23(17-7-9-18(10-8-17)26(33)34)29-24-20(14-28-32(24)25(22)31-30-15)19-11-12-21(27-13-19)16-5-3-2-4-6-16;1-15(32)22-23(17-7-9-18(10-8-17)26(33)34)30-25-20(14-29-31(25)24(22)27)19-11-12-21(28-13-19)16-5-3-2-4-6-16/h2-6,11-14,17-18H,7-10H2,1H3,(H,30,31)(H,33,34);2-6,11-14,17-18H,7-10,27H2,1H3,(H,33,34)/i2*2D,3D,4D,5D,6D
InChIKeyLMGZPTVIDXSGPN-MKLQEVGASA-N
XLogP9.60
TPSA232.53 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.10
LogP ≤ 59.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[4-[6-Acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 46946152
4-[6-Acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-fluorocyclohexane-1-carboxylic acid
CID 56848897
4-[6-Acetyl-7-amino-3-[1-(4-fluorophenyl)pyrrol-3-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 68072076
4-[6-Acetyl-7-amino-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 68073259
4-[6-Acetyl-7-amino-3-[1-(4-fluorophenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 68073262
4-[6-Acetyl-7-amino-3-[1-(2-fluorophenyl)pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 68073263
4-[6-Acetyl-7-amino-3-[6-(4-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid
CID 70217042
(2S)-2-[4-[6-acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87129473
(2S)-2-[4-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87130765
(2S)-2-[4-[6-acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87421823
2-[4-[6-Acetyl-7-amino-3-[6-[1-(2-hydroxyethyl)pyrazol-4-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87422519
2-[4-[6-Acetyl-7-amino-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]-2-fluoroacetic acid
CID 87422691

Frequently Asked Questions

What is the IUPAC name of 4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid (CID 159392393) is 4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid is [2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c(N)c(C(C)=O)c(C5CCC(C(=O)O)CC5)nc34)cn2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c3nc(C3CCC(C(=O)O)CC3)c3c(C)[nH]nc34)cn2)c([2H])c1[2H].
What is the InChIKey of 4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?
The InChIKey is LMGZPTVIDXSGPN-MKLQEVGASA-N. The full InChI is InChI=1S/C26H24N6O2.C26H25N5O3/c1-15-22-23(17-7-9-18(10-8-17)26(33)34)29-24-20(14-28-32(24)25(22)31-30-15)19-11-12-21(27-13-19)16-5-3-2-4-6-16;1-15(32)22-23(17-7-9-18(10-8-17)26(33)34)30-25-20(14-29-31(25)24(22)27)19-11-12-21(28-13-19)16-5-3-2-4-6-16/h2-6,11-14,17-18H,7-10H2,1H3,(H,30,31)(H,33,34);2-6,11-14,17-18H,7-10,27H2,1H3,(H,33,34)/i2*2D,3D,4D,5D,6D.
What are the key properties of 4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid?
4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid has a molecular weight of 918.10 g/mol, XLogP of 9.60, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-acetyl-7-amino-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;4-[5-methyl-10-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]-1,3,4,8,12-pentazatricyclo[7.3.0.02,6]dodeca-2,5,7,9,11-pentaen-7-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159392393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).