ethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid

C57H62Cl3N13O11 — CID 157113826

IUPACethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid
SMILESCCOC(=O)c1cnc(-c2cnn3cccnc23)cc1NC1CCOCC1.CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NC1CCOCC1.O=C(O)c1cnc(-c2cnn3cccnc23)cc1NC1CCOCC1
InChIInChI=1S/C19H21N5O3.C17H17N5O3.C13H17ClN2O3.C8H7Cl2NO2/c1-2-27-19(25)15-11-21-16(10-17(15)23-13-4-8-26-9-5-13)14-12-22-24-7-3-6-20-18(14)24;23-17(24)13-9-19-14(8-15(13)21-11-2-6-25-7-3-11)12-10-20-22-5-1-4-18-16(12)22;1-2-19-13(17)10-8-15-12(14)7-11(10)16-9-3-5-18-6-4-9;1-2-13-8(12)5-4-11-7(10)3-6(5)9/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,21,23);1,4-5,8-11H,2-3,6-7H2,(H,19,21)(H,23,24);7-9H,2-6H2,1H3,(H,15,16);3-4H,2H2,1H3
InChIKeyAHDUGROXHZRJNQ-UHFFFAOYSA-N
MW1211.56 g/mol
LogP9.71
Rot. Bonds15

About ethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid

ethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid (PubChem CID 157113826) has the molecular formula C57H62Cl3N13O11 and a molecular weight of 1211.56 g/mol. Its IUPAC name is ethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid
PubChem CID157113826
Molecular FormulaC57H62Cl3N13O11
Molecular Weight1211.56 g/mol
Exact Mass1209.38
IUPAC Nameethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid
SMILESCCOC(=O)c1cnc(-c2cnn3cccnc23)cc1NC1CCOCC1.CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NC1CCOCC1.O=C(O)c1cnc(-c2cnn3cccnc23)cc1NC1CCOCC1
InChIInChI=1S/C19H21N5O3.C17H17N5O3.C13H17ClN2O3.C8H7Cl2NO2/c1-2-27-19(25)15-11-21-16(10-17(15)23-13-4-8-26-9-5-13)14-12-22-24-7-3-6-20-18(14)24;23-17(24)13-9-19-14(8-15(13)21-11-2-6-25-7-3-11)12-10-20-22-5-1-4-18-16(12)22;1-2-19-13(17)10-8-15-12(14)7-11(10)16-9-3-5-18-6-4-9;1-2-13-8(12)5-4-11-7(10)3-6(5)9/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,21,23);1,4-5,8-11H,2-3,6-7H2,(H,19,21)(H,23,24);7-9H,2-6H2,1H3,(H,15,16);3-4H,2H2,1H3
InChIKeyAHDUGROXHZRJNQ-UHFFFAOYSA-N
XLogP9.71
TPSA291.92 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.56
LogP ≤ 59.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid with MolForge

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Related Compounds

Ethyl 7-chloro-3-[2-(cyclopentylamino)-4-pyrimidinyl]-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridine-6-carboxylate
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4-Chloro-1-[[2-[5-[[4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carbonyl]amino]-2-(trifluoromethyl)phenyl]oxan-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 135257992
4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carboxylic acid;ethyl 2-[(3R,4S)-1-[4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]pyridine-3-carbonyl]-3-methylpiperidin-4-yl]acetate;ethyl 2-[(3R,4S)-3-methylpiperidin-4-yl]acetate
CID 158561456
2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-(trifluoromethyl)pyridin-4-amine
CID 159425000
ethyl 4-chloro-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;1-methylpiperazine;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxamide;4-(4-methylpiperazin-1-yl)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 161443345
4-chloro-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylic acid;1,3-dimethyl-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;1,3-dimethyl-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid;1-fluoro-4-isocyanato-2-(trifluoromethyl)benzene;N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-dimethyl-4-morpholin-4-ylpyrazolo[3,4-b]pyridine-5-carboxamide;morpholine
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ethyl 6-(pyrazolo[1,5-a]pyrimidin-3-yl)-4-(tetrahydro-2H-pyran-4-ylamino)nicotinate
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ethyl 4-(6-chloro-3-pyridyl)-1-ethyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
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Ethyl 4-(2-chloro-4-pyridinyl)-1-ethyl-6-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 87726835
Ethyl 4-chloro-3-methyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxylate
CID 122458934
6-(1-Methylpyrazolo[1,5-a]pyrimidin-1-ium-3-yl)-4-(oxan-4-ylamino)pyridine-3-carboxylic acid
CID 123660539

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid?
The IUPAC name of ethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid (CID 157113826) is ethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid.
What is the SMILES notation for ethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid?
The canonical SMILES for ethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid is CCOC(=O)c1cnc(-c2cnn3cccnc23)cc1NC1CCOCC1.CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NC1CCOCC1.O=C(O)c1cnc(-c2cnn3cccnc23)cc1NC1CCOCC1.
What is the InChIKey of ethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid?
The InChIKey is AHDUGROXHZRJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3.C17H17N5O3.C13H17ClN2O3.C8H7Cl2NO2/c1-2-27-19(25)15-11-21-16(10-17(15)23-13-4-8-26-9-5-13)14-12-22-24-7-3-6-20-18(14)24;23-17(24)13-9-19-14(8-15(13)21-11-2-6-25-7-3-11)12-10-20-22-5-1-4-18-16(12)22;1-2-19-13(17)10-8-15-12(14)7-11(10)16-9-3-5-18-6-4-9;1-2-13-8(12)5-4-11-7(10)3-6(5)9/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,21,23);1,4-5,8-11H,2-3,6-7H2,(H,19,21)(H,23,24);7-9H,2-6H2,1H3,(H,15,16);3-4H,2H2,1H3.
What are the key properties of ethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid?
ethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid has a molecular weight of 1211.56 g/mol, XLogP of 9.71, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(oxan-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylate;4-(oxan-4-ylamino)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyridine-3-carboxylic acid is sourced from PubChem (CID 157113826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).