Tert-butyl 3-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate;2-chloro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-morpholin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one

C₆₁H₆₃Cl₅N₂₀O₁₁ — CID 158767240

About Tert-butyl 3-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate;2-chloro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-morpholin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one

Tert-butyl 3-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate;2-chloro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-morpholin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one (PubChem CID 158767240) has the molecular formula C₆₁H₆₃Cl₅N₂₀O₁₁ and a molecular weight of 1429.57 g/mol. Its IUPAC name is tert-butyl 3-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate;2-chloro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-morpholin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: Tert-butyl 3-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate;2-chloro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-morpholin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one
• PubChem CID: 158767240
• Molecular Formula: C₆₁H₆₃Cl₅N₂₀O₁₁
• Molecular Weight: 1429.57 g/mol
• Exact Mass: 1426.34
• IUPAC Name: tert-butyl 3-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate;2-chloro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-morpholin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one
• SMILES: CC(C)(C)OC(=O)N1CCOCC1c1c(C(=O)O)cnc2cc(Cl)nn12.CC(C)(C)OC(=O)N1CCOCC1c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.O=C(Cc1cnc(-n2nccn2)c(Cl)c1)Cc1cnc2cc(Cl)nn2c1C1COCCN1
• InChI: InChI=1S/C25H26Cl2N8O4.C20H18Cl2N8O2.C16H19ClN4O5/c1-25(2,3)39-24(37)33-6-7-38-14-19(33)22-16(13-28-21-11-20(27)32-34(21)22)10-17(36)8-15-9-18(26)23(29-12-15)35-30-4-5-31-35;21-15-6-12(9-25-20(15)30-26-1-2-27-30)5-14(31)7-13-10-24-18-8-17(22)28-29(18)19(13)16-11-32-4-3-23-16;1-16(2,3)26-15(24)20-4-5-25-8-10(20)13-9(14(22)23)7-18-12-6-11(17)19-21(12)13/h4-5,9,11-13,19H,6-8,10,14H2,1-3H3;1-2,6,8-10,16,23H,3-5,7,11H2;6-7,10H,4-5,8H2,1-3H3,(H,22,23)
• InChIKey: IPKIOLKGSNEQOX-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 348.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1429.57
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 3-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate;2-chloro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-morpholin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one?

The IUPAC name of Tert-butyl 3-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate;2-chloro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-morpholin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one (CID 158767240) is tert-butyl 3-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate;2-chloro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-morpholin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one.

What is the SMILES notation for Tert-butyl 3-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate;2-chloro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-morpholin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one?

The canonical SMILES for Tert-butyl 3-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate;2-chloro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-morpholin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one is CC(C)(C)OC(=O)N1CCOCC1c1c(C(=O)O)cnc2cc(Cl)nn12.CC(C)(C)OC(=O)N1CCOCC1c1c(CC(=O)Cc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12.O=C(Cc1cnc(-n2nccn2)c(Cl)c1)Cc1cnc2cc(Cl)nn2c1C1COCCN1.

What is the InChIKey of Tert-butyl 3-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate;2-chloro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-morpholin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one?

The InChIKey is IPKIOLKGSNEQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N8O4.C20H18Cl2N8O2.C16H19ClN4O5/c1-25(2,3)39-24(37)33-6-7-38-14-19(33)22-16(13-28-21-11-20(27)32-34(21)22)10-17(36)8-15-9-18(26)23(29-12-15)35-30-4-5-31-35;21-15-6-12(9-25-20(15)30-26-1-2-27-30)5-14(31)7-13-10-24-18-8-17(22)28-29(18)19(13)16-11-32-4-3-23-16;1-16(2,3)26-15(24)20-4-5-25-8-10(20)13-9(14(22)23)7-18-12-6-11(17)19-21(12)13/h4-5,9,11-13,19H,6-8,10,14H2,1-3H3;1-2,6,8-10,16,23H,3-5,7,11H2;6-7,10H,4-5,8H2,1-3H3,(H,22,23).

What are the key properties of Tert-butyl 3-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate;2-chloro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-morpholin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one?

Tert-butyl 3-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate;2-chloro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-morpholin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one has a molecular weight of 1429.57 g/mol, XLogP of 8.09, 14 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 3-[2-chloro-6-[3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-oxopropyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate;2-chloro-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-morpholin-3-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 158767240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158767240 — identifiers, structure, computed properties (public domain)

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