4-(4-aminopyrimidin-2-yl)oxy-2-methylbutan-2-ol;(9S)-4-chloro-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C51H54Cl2F6N12O5 — CID 159210489

About 4-(4-aminopyrimidin-2-yl)oxy-2-methylbutan-2-ol;(9S)-4-chloro-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

4-(4-aminopyrimidin-2-yl)oxy-2-methylbutan-2-ol;(9S)-4-chloro-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 159210489) has the molecular formula C51H54Cl2F6N12O5 and a molecular weight of 1099.97 g/mol. Its IUPAC name is 4-(4-aminopyrimidin-2-yl)oxy-2-methylbutan-2-ol;(9S)-4-chloro-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

• Compound Name: 4-(4-aminopyrimidin-2-yl)oxy-2-methylbutan-2-ol;(9S)-4-chloro-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
• PubChem CID: 159210489
• Molecular Formula: C51H54Cl2F6N12O5
• Molecular Weight: 1099.97 g/mol
• Exact Mass: 1098.36
• IUPAC Name: 4-(4-aminopyrimidin-2-yl)oxy-2-methylbutan-2-ol;(9S)-4-chloro-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
• SMILES: CC(C)(O)CCOc1nccc(N)n1.CC(C)(O)CCOc1nccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)c(Cl)cc3N3CC[C@H]2C3)n1.FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1
• InChI: InChI=1S/C26H26ClF3N6O3.C16H13ClF3N3.C9H15N3O2/c1-25(2,38)8-11-39-23-31-9-6-20(32-23)33-24(37)36-17-7-10-35(14-17)19-13-18(27)21(34-22(19)36)15-4-3-5-16(12-15)26(28,29)30;17-12-7-13-15(21-11-4-5-23(13)8-11)22-14(12)9-2-1-3-10(6-9)16(18,19)20;1-9(2,13)4-6-14-8-11-5-3-7(10)12-8/h3-6,9,12-13,17,38H,7-8,10-11,14H2,1-2H3,(H,31,32,33,37);1-3,6-7,11H,4-5,8H2,(H,21,22);3,5,13H,4,6H2,1-2H3,(H2,10,11,12)/t17-;11-;/m00./s1
• InChIKey: KQKVOZQGWOGLRQ-DDXHIYCESA-N
• XLogP: 10.40
• TPSA: 213.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.97
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopyrimidin-2-yl)oxy-2-methylbutan-2-ol;(9S)-4-chloro-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The IUPAC name of 4-(4-aminopyrimidin-2-yl)oxy-2-methylbutan-2-ol;(9S)-4-chloro-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 159210489) is 4-(4-aminopyrimidin-2-yl)oxy-2-methylbutan-2-ol;(9S)-4-chloro-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

What is the SMILES notation for 4-(4-aminopyrimidin-2-yl)oxy-2-methylbutan-2-ol;(9S)-4-chloro-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The canonical SMILES for 4-(4-aminopyrimidin-2-yl)oxy-2-methylbutan-2-ol;(9S)-4-chloro-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is CC(C)(O)CCOc1nccc(N)n1.CC(C)(O)CCOc1nccc(NC(=O)N2c3nc(-c4cccc(C(F)(F)F)c4)c(Cl)cc3N3CC[C@H]2C3)n1.FC(F)(F)c1cccc(-c2nc3c(cc2Cl)N2CC[C@@H](C2)N3)c1.

What is the InChIKey of 4-(4-aminopyrimidin-2-yl)oxy-2-methylbutan-2-ol;(9S)-4-chloro-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The InChIKey is KQKVOZQGWOGLRQ-DDXHIYCESA-N. The full InChI is InChI=1S/C26H26ClF3N6O3.C16H13ClF3N3.C9H15N3O2/c1-25(2,38)8-11-39-23-31-9-6-20(32-23)33-24(37)36-17-7-10-35(14-17)19-13-18(27)21(34-22(19)36)15-4-3-5-16(12-15)26(28,29)30;17-12-7-13-15(21-11-4-5-23(13)8-11)22-14(12)9-2-1-3-10(6-9)16(18,19)20;1-9(2,13)4-6-14-8-11-5-3-7(10)12-8/h3-6,9,12-13,17,38H,7-8,10-11,14H2,1-2H3,(H,31,32,33,37);1-3,6-7,11H,4-5,8H2,(H,21,22);3,5,13H,4,6H2,1-2H3,(H2,10,11,12)/t17-;11-;/m00./s1.

What are the key properties of 4-(4-aminopyrimidin-2-yl)oxy-2-methylbutan-2-ol;(9S)-4-chloro-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

4-(4-aminopyrimidin-2-yl)oxy-2-methylbutan-2-ol;(9S)-4-chloro-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 1099.97 g/mol, XLogP of 10.40, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-aminopyrimidin-2-yl)oxy-2-methylbutan-2-ol;(9S)-4-chloro-N-[2-(3-hydroxy-3-methylbutoxy)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-4-chloro-5-[3-(trifluoromethyl)phenyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 159210489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).