6-chloro-19-(2-piperazin-1-ylpyrimidin-5-yl)-14-oxa-2,4,8,23-tetrazatetracyclo[15.3.1.13,7.19,13]tricosa-1(21),3,5,7(23),9(22),10,12,17,19-nonaene;tris(2,2,2-trifluoroacetic acid)

C32H28ClF9N8O7 — CID 173029589

About 6-chloro-19-(2-piperazin-1-ylpyrimidin-5-yl)-14-oxa-2,4,8,23-tetrazatetracyclo[15.3.1.13,7.19,13]tricosa-1(21),3,5,7(23),9(22),10,12,17,19-nonaene;tris(2,2,2-trifluoroacetic acid)

6-chloro-19-(2-piperazin-1-ylpyrimidin-5-yl)-14-oxa-2,4,8,23-tetrazatetracyclo[15.3.1.13,7.19,13]tricosa-1(21),3,5,7(23),9(22),10,12,17,19-nonaene;tris(2,2,2-trifluoroacetic acid) (PubChem CID 173029589) has the molecular formula C32H28ClF9N8O7 and a molecular weight of 843.06 g/mol. Its IUPAC name is 6-chloro-19-(2-piperazin-1-ylpyrimidin-5-yl)-14-oxa-2,4,8,23-tetrazatetracyclo[15.3.1.13,7.19,13]tricosa-1(21),3,5,7(23),9(22),10,12,17,19-nonaene;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 6-chloro-19-(2-piperazin-1-ylpyrimidin-5-yl)-14-oxa-2,4,8,23-tetrazatetracyclo[15.3.1.13,7.19,13]tricosa-1(21),3,5,7(23),9(22),10,12,17,19-nonaene;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 173029589
• Molecular Formula: C32H28ClF9N8O7
• Molecular Weight: 843.06 g/mol
• Exact Mass: 842.16
• IUPAC Name: 6-chloro-19-(2-piperazin-1-ylpyrimidin-5-yl)-14-oxa-2,4,8,23-tetrazatetracyclo[15.3.1.13,7.19,13]tricosa-1(21),3,5,7(23),9(22),10,12,17,19-nonaene;tris(2,2,2-trifluoroacetic acid)
• SMILES: Clc1cnc2nc1Nc1cccc(c1)OCCc1cc(cc(-c3cnc(N4CCNCC4)nc3)c1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H25ClN8O.3C2HF3O2/c27-23-16-29-25-33-21-11-17(4-9-36-22-3-1-2-20(13-22)32-24(23)34-25)10-18(12-21)19-14-30-26(31-15-19)35-7-5-28-6-8-35;3*3-2(4,5)1(6)7/h1-3,10-16,28H,4-9H2,(H2,29,32,33,34);3*(H,6,7)
• InChIKey: IVSMSGMFCWRIDF-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 212.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	843.06
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-chloro-19-(2-piperazin-1-ylpyrimidin-5-yl)-14-oxa-2,4,8,23-tetrazatetracyclo[15.3.1.13,7.19,13]tricosa-1(21),3,5,7(23),9(22),10,12,17,19-nonaene;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 6-chloro-19-(2-piperazin-1-ylpyrimidin-5-yl)-14-oxa-2,4,8,23-tetrazatetracyclo[15.3.1.13,7.19,13]tricosa-1(21),3,5,7(23),9(22),10,12,17,19-nonaene;tris(2,2,2-trifluoroacetic acid) (CID 173029589) is 6-chloro-19-(2-piperazin-1-ylpyrimidin-5-yl)-14-oxa-2,4,8,23-tetrazatetracyclo[15.3.1.13,7.19,13]tricosa-1(21),3,5,7(23),9(22),10,12,17,19-nonaene;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 6-chloro-19-(2-piperazin-1-ylpyrimidin-5-yl)-14-oxa-2,4,8,23-tetrazatetracyclo[15.3.1.13,7.19,13]tricosa-1(21),3,5,7(23),9(22),10,12,17,19-nonaene;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 6-chloro-19-(2-piperazin-1-ylpyrimidin-5-yl)-14-oxa-2,4,8,23-tetrazatetracyclo[15.3.1.13,7.19,13]tricosa-1(21),3,5,7(23),9(22),10,12,17,19-nonaene;tris(2,2,2-trifluoroacetic acid) is Clc1cnc2nc1Nc1cccc(c1)OCCc1cc(cc(-c3cnc(N4CCNCC4)nc3)c1)N2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-chloro-19-(2-piperazin-1-ylpyrimidin-5-yl)-14-oxa-2,4,8,23-tetrazatetracyclo[15.3.1.13,7.19,13]tricosa-1(21),3,5,7(23),9(22),10,12,17,19-nonaene;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is IVSMSGMFCWRIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN8O.3C2HF3O2/c27-23-16-29-25-33-21-11-17(4-9-36-22-3-1-2-20(13-22)32-24(23)34-25)10-18(12-21)19-14-30-26(31-15-19)35-7-5-28-6-8-35;3*3-2(4,5)1(6)7/h1-3,10-16,28H,4-9H2,(H2,29,32,33,34);3*(H,6,7).

What are the key properties of 6-chloro-19-(2-piperazin-1-ylpyrimidin-5-yl)-14-oxa-2,4,8,23-tetrazatetracyclo[15.3.1.13,7.19,13]tricosa-1(21),3,5,7(23),9(22),10,12,17,19-nonaene;tris(2,2,2-trifluoroacetic acid)?

6-chloro-19-(2-piperazin-1-ylpyrimidin-5-yl)-14-oxa-2,4,8,23-tetrazatetracyclo[15.3.1.13,7.19,13]tricosa-1(21),3,5,7(23),9(22),10,12,17,19-nonaene;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 843.06 g/mol, XLogP of 6.32, 2 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-19-(2-piperazin-1-ylpyrimidin-5-yl)-14-oxa-2,4,8,23-tetrazatetracyclo[15.3.1.13,7.19,13]tricosa-1(21),3,5,7(23),9(22),10,12,17,19-nonaene;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173029589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).