7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C32H44N6O7 — CID 86607284

IUPAC7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCOc1ccc(C(=O)N(OC(C)(C)C)c2c(C)c(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc3c(C(=O)O)cnn23)cc1
InChIInChI=1S/C32H44N6O7/c1-9-43-23-16-10-20(11-17-23)28(39)38(45-32(6,7)8)27-19(2)25(36-26-24(29(40)41)18-33-37(26)27)34-21-12-14-22(15-13-21)35-30(42)44-31(3,4)5/h10-11,16-18,21-22H,9,12-15H2,1-8H3,(H,34,36)(H,35,42)(H,40,41)
InChIKeyDGXDIWNZILQSDK-UHFFFAOYSA-N
MW624.74 g/mol
LogP5.76
Rot. Bonds9

About 7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 86607284) has the molecular formula C32H44N6O7 and a molecular weight of 624.74 g/mol. Its IUPAC name is 7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID86607284
Molecular FormulaC32H44N6O7
Molecular Weight624.74 g/mol
Exact Mass624.33
IUPAC Name7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCCOc1ccc(C(=O)N(OC(C)(C)C)c2c(C)c(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc3c(C(=O)O)cnn23)cc1
InChIInChI=1S/C32H44N6O7/c1-9-43-23-16-10-20(11-17-23)28(39)38(45-32(6,7)8)27-19(2)25(36-26-24(29(40)41)18-33-37(26)27)34-21-12-14-22(15-13-21)35-30(42)44-31(3,4)5/h10-11,16-18,21-22H,9,12-15H2,1-8H3,(H,34,36)(H,35,42)(H,40,41)
InChIKeyDGXDIWNZILQSDK-UHFFFAOYSA-N
XLogP5.76
TPSA156.62 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid with MolForge

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Related Compounds

ethyl 7-[4-ethoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 68827831
tert-butyl (3R)-3-[[4-cyano-7-[[4-(2-methoxyethoxy)benzoyl]-[(2-methylpropan-2-yl)oxy]amino]-6-methylpyrazolo[1,5-a]pyridin-5-yl]amino]piperidine-1-carboxylate
CID 90803765
tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 55841773
tert-butyl N-[3-[4-[(4-ethoxybenzoyl)amino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108551832
tert-butyl N-[4-[(3-bromo-5-cyano-6-ethoxy-2-pyridinyl)amino]cyclohexyl]carbamate
CID 123998355
2-iodo-1-(methoxymethyl)-3-methyl-4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrrolo[2,3-b]pyridine-5-carboxylic acid
CID 146421600
tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 90686359
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
CID 58082225
tert-butyl N-[4-[[5-bromo-2-(butylamino)pyrimidin-4-yl]amino]cyclohexyl]carbamate
CID 140752162
tert-butyl N-[1-[2-(4-methylphenyl)-2-oxoethyl]piperidin-4-yl]carbamate
CID 56771205
[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl] 4-[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]piperidine-1-carboxylate
CID 163790869
tert-butyl N-[1-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 156555085

Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 86607284) is 7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CCOc1ccc(C(=O)N(OC(C)(C)C)c2c(C)c(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc3c(C(=O)O)cnn23)cc1.
What is the InChIKey of 7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is DGXDIWNZILQSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O7/c1-9-43-23-16-10-20(11-17-23)28(39)38(45-32(6,7)8)27-19(2)25(36-26-24(29(40)41)18-33-37(26)27)34-21-12-14-22(15-13-21)35-30(42)44-31(3,4)5/h10-11,16-18,21-22H,9,12-15H2,1-8H3,(H,34,36)(H,35,42)(H,40,41).
What are the key properties of 7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 624.74 g/mol, XLogP of 5.76, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-ethoxybenzoyl)-[(2-methylpropan-2-yl)oxy]amino]-6-methyl-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 86607284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).