3-amino-1-propan-2-ylpyridin-2-one;ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C46H61ClN12O10 — CID 158397375

About 3-amino-1-propan-2-ylpyridin-2-one;ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

3-amino-1-propan-2-ylpyridin-2-one;ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 158397375) has the molecular formula C46H61ClN12O10 and a molecular weight of 977.52 g/mol. Its IUPAC name is 3-amino-1-propan-2-ylpyridin-2-one;ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: 3-amino-1-propan-2-ylpyridin-2-one;ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 158397375
• Molecular Formula: C46H61ClN12O10
• Molecular Weight: 977.52 g/mol
• Exact Mass: 976.43
• IUPAC Name: 3-amino-1-propan-2-ylpyridin-2-one;ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CC(C)n1cccc(N)c1=O.CCOC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.CCOC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(C(C)C)c3=O)nc12
• InChI: InChI=1S/C23H30N6O5.C15H19ClN4O4.C8H12N2O/c1-8-33-21(31)15-13-24-29-18(27(7)22(32)34-23(4,5)6)12-17(26-19(15)29)25-16-10-9-11-28(14(2)3)20(16)30;1-6-23-13(21)9-8-17-20-11(7-10(16)18-12(9)20)19(5)14(22)24-15(2,3)4;1-6(2)10-5-3-4-7(9)8(10)11/h9-14H,8H2,1-7H3,(H,25,26);7-8H,6H2,1-5H3;3-6H,9H2,1-2H3
• InChIKey: GXRGEIIYIYPETR-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 254.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.52
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-propan-2-ylpyridin-2-one;ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of 3-amino-1-propan-2-ylpyridin-2-one;ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 158397375) is 3-amino-1-propan-2-ylpyridin-2-one;ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for 3-amino-1-propan-2-ylpyridin-2-one;ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for 3-amino-1-propan-2-ylpyridin-2-one;ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CC(C)n1cccc(N)c1=O.CCOC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.CCOC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Nc3cccn(C(C)C)c3=O)nc12.

What is the InChIKey of 3-amino-1-propan-2-ylpyridin-2-one;ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is GXRGEIIYIYPETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O5.C15H19ClN4O4.C8H12N2O/c1-8-33-21(31)15-13-24-29-18(27(7)22(32)34-23(4,5)6)12-17(26-19(15)29)25-16-10-9-11-28(14(2)3)20(16)30;1-6-23-13(21)9-8-17-20-11(7-10(16)18-12(9)20)19(5)14(22)24-15(2,3)4;1-6(2)10-5-3-4-7(9)8(10)11/h9-14H,8H2,1-7H3,(H,25,26);7-8H,6H2,1-5H3;3-6H,9H2,1-2H3.

What are the key properties of 3-amino-1-propan-2-ylpyridin-2-one;ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

3-amino-1-propan-2-ylpyridin-2-one;ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 977.52 g/mol, XLogP of 7.71, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-propan-2-ylpyridin-2-one;ethyl 5-chloro-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[(2-oxo-1-propan-2-yl-3-pyridinyl)amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 158397375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).