ethyl 6-[(2-phenylacetyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate

C19H21N5O3 — CID 118732307

IUPACethyl 6-[(2-phenylacetyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(C(C)C)cc12
InChIInChI=1S/C19H21N5O3/c1-4-27-18(26)16-14-11-24(12(2)3)23-17(14)22-19(21-16)20-15(25)10-13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3,(H,20,22,23,25)
InChIKeyFLHSYICCYQGDKC-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.77
Rot. Bonds6

About ethyl 6-[(2-phenylacetyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate

ethyl 6-[(2-phenylacetyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate (PubChem CID 118732307) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 6-[(2-phenylacetyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-phenylacetyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate
PubChem CID118732307
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Nameethyl 6-[(2-phenylacetyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(C(C)C)cc12
InChIInChI=1S/C19H21N5O3/c1-4-27-18(26)16-14-11-24(12(2)3)23-17(14)22-19(21-16)20-15(25)10-13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3,(H,20,22,23,25)
InChIKeyFLHSYICCYQGDKC-UHFFFAOYSA-N
XLogP2.77
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

isopropyl 1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylate
CID 57377632
ethyl 1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylate
CID 57377633
methyl 1-methyl-5-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-ylcarbamoyl)-1H-pyrazole-4-carboxylate
CID 57378953
ethyl 4-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoate
CID 660250
Ethyl 4-amino-1-benzyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086715
Benzyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10428093
Ethyl 3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 21067290
4-(methoxymethyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide
CID 165368488
3-(methoxymethyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-5-carboxamide
CID 165415010
Propan-2-yl 1-methyl-4-[(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)carbamoyl]pyrazole-5-carboxylate
CID 165415034
[2-(4-Methoxycarbonylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2547990
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-phenylacetyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-[(2-phenylacetyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate (CID 118732307) is ethyl 6-[(2-phenylacetyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-[(2-phenylacetyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-[(2-phenylacetyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate is CCOC(=O)c1nc(NC(=O)Cc2ccccc2)nc2nn(C(C)C)cc12.
What is the InChIKey of ethyl 6-[(2-phenylacetyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
The InChIKey is FLHSYICCYQGDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-4-27-18(26)16-14-11-24(12(2)3)23-17(14)22-19(21-16)20-15(25)10-13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3,(H,20,22,23,25).
What are the key properties of ethyl 6-[(2-phenylacetyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate?
ethyl 6-[(2-phenylacetyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-phenylacetyl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidine-4-carboxylate is sourced from PubChem (CID 118732307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).