6-[2-chloro-4-[14-hydroxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl]phenyl]-14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol

C52H50ClFN10O4 — CID 145171897

About 6-[2-chloro-4-[14-hydroxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl]phenyl]-14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol

6-[2-chloro-4-[14-hydroxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl]phenyl]-14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol (PubChem CID 145171897) has the molecular formula C52H50ClFN10O4 and a molecular weight of 933.49 g/mol. Its IUPAC name is 6-[2-chloro-4-[14-hydroxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl]phenyl]-14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol.

Molecular Properties

• Compound Name: 6-[2-chloro-4-[14-hydroxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl]phenyl]-14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol
• PubChem CID: 145171897
• Molecular Formula: C52H50ClFN10O4
• Molecular Weight: 933.49 g/mol
• Exact Mass: 932.37
• IUPAC Name: 6-[2-chloro-4-[14-hydroxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl]phenyl]-14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol
• SMILES: OC1(c2ccc(-c3cc(-c4cnc(N5CCOCC5)nc4)cn4c5c(nc34)CCCCC5(O)c3cccc(F)c3)c(Cl)c2)CCCCc2nc3ccc(-c4cnc(N5CCOCC5)nc4)cn3c21
• InChI: InChI=1S/C52H50ClFN10O4/c53-42-26-38(52(66)15-3-1-8-43-46(52)63-31-33(10-13-45(63)59-43)35-27-55-49(56-28-35)61-16-20-67-21-17-61)11-12-40(42)41-24-34(36-29-57-50(58-30-36)62-18-22-68-23-19-62)32-64-47-44(60-48(41)64)9-2-4-14-51(47,65)37-6-5-7-39(54)25-37/h5-7,10-13,24-32,65-66H,1-4,8-9,14-23H2
• InChIKey: MBRNTLHZRGUOTI-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 151.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.49
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-[14-hydroxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl]phenyl]-14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol?

The IUPAC name of 6-[2-chloro-4-[14-hydroxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl]phenyl]-14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol (CID 145171897) is 6-[2-chloro-4-[14-hydroxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl]phenyl]-14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol.

What is the SMILES notation for 6-[2-chloro-4-[14-hydroxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl]phenyl]-14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol?

The canonical SMILES for 6-[2-chloro-4-[14-hydroxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl]phenyl]-14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol is OC1(c2ccc(-c3cc(-c4cnc(N5CCOCC5)nc4)cn4c5c(nc34)CCCCC5(O)c3cccc(F)c3)c(Cl)c2)CCCCc2nc3ccc(-c4cnc(N5CCOCC5)nc4)cn3c21.

What is the InChIKey of 6-[2-chloro-4-[14-hydroxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl]phenyl]-14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol?

The InChIKey is MBRNTLHZRGUOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50ClFN10O4/c53-42-26-38(52(66)15-3-1-8-43-46(52)63-31-33(10-13-45(63)59-43)35-27-55-49(56-28-35)61-16-20-67-21-17-61)11-12-40(42)41-24-34(36-29-57-50(58-30-36)62-18-22-68-23-19-62)32-64-47-44(60-48(41)64)9-2-4-14-51(47,65)37-6-5-7-39(54)25-37/h5-7,10-13,24-32,65-66H,1-4,8-9,14-23H2.

What are the key properties of 6-[2-chloro-4-[14-hydroxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl]phenyl]-14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol?

6-[2-chloro-4-[14-hydroxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl]phenyl]-14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol has a molecular weight of 933.49 g/mol, XLogP of 7.95, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-[14-hydroxy-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-yl]phenyl]-14-(3-fluorophenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-ol is sourced from PubChem (CID 145171897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).