N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyrimidin-2-amine

C61H45N3O2 — CID 164801545

About N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyrimidin-2-amine

N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyrimidin-2-amine (PubChem CID 164801545) has the molecular formula C61H45N3O2 and a molecular weight of 852.05 g/mol. Its IUPAC name is N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyrimidin-2-amine
• PubChem CID: 164801545
• Molecular Formula: C61H45N3O2
• Molecular Weight: 852.05 g/mol
• Exact Mass: 851.35
• IUPAC Name: N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyrimidin-2-amine
• SMILES: CC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3c5c(c6oc7ccccc7c6c3-4)-c3ccccc3C5(C)C)c3ncccn3)ccc2-c2c1cc(-c1ccccc1)c1oc3ccccc3c21
• InChI: InChI=1S/C61H45N3O2/c1-59(2)44-31-35(25-27-38(44)49-46(59)33-42(34-17-8-7-9-18-34)56-51(49)40-20-11-14-23-47(40)65-56)64(58-62-29-16-30-63-58)36-26-28-39-45(32-36)61(5,6)54-50(39)52-41-21-12-15-24-48(41)66-57(52)53-37-19-10-13-22-43(37)60(3,4)55(53)54/h7-33H,1-6H3
• InChIKey: NHHFLAGBRRHLGU-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 55.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.05
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyrimidin-2-amine?

The IUPAC name of N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyrimidin-2-amine (CID 164801545) is N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyrimidin-2-amine.

What is the SMILES notation for N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyrimidin-2-amine?

The canonical SMILES for N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyrimidin-2-amine is CC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3c5c(c6oc7ccccc7c6c3-4)-c3ccccc3C5(C)C)c3ncccn3)ccc2-c2c1cc(-c1ccccc1)c1oc3ccccc3c21.

What is the InChIKey of N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyrimidin-2-amine?

The InChIKey is NHHFLAGBRRHLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H45N3O2/c1-59(2)44-31-35(25-27-38(44)49-46(59)33-42(34-17-8-7-9-18-34)56-51(49)40-20-11-14-23-47(40)65-56)64(58-62-29-16-30-63-58)36-26-28-39-45(32-36)61(5,6)54-50(39)52-41-21-12-15-24-48(41)66-57(52)53-37-19-10-13-22-43(37)60(3,4)55(53)54/h7-33H,1-6H3.

What are the key properties of N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyrimidin-2-amine?

N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyrimidin-2-amine has a molecular weight of 852.05 g/mol, XLogP of 16.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(14,14-dimethyl-11-phenyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl)-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)pyrimidin-2-amine is sourced from PubChem (CID 164801545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).