4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C51H54F6N14O7 — CID 159196045

About 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 159196045) has the molecular formula C51H54F6N14O7 and a molecular weight of 1089.07 g/mol. Its IUPAC name is 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

• Compound Name: 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
• PubChem CID: 159196045
• Molecular Formula: C51H54F6N14O7
• Molecular Weight: 1089.07 g/mol
• Exact Mass: 1088.42
• IUPAC Name: 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
• SMILES: CC1(C)OC[C@@H](COc2ccnc(N)n2)O1.CC1(C)OC[C@@H](COc2ccnc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CC[C@H]3C4)n2)O1.FC(F)(F)c1cccc(-c2ncc3c(n2)N[C@H]2CCN3C2)c1
• InChI: InChI=1S/C26H26F3N7O4.C15H13F3N4.C10H15N3O3/c1-25(2)39-14-18(40-25)13-38-20-6-8-30-23(32-20)34-24(37)36-17-7-9-35(12-17)19-11-31-21(33-22(19)36)15-4-3-5-16(10-15)26(27,28)29;16-15(17,18)10-3-1-2-9(6-10)13-19-7-12-14(21-13)20-11-4-5-22(12)8-11;1-10(2)15-6-7(16-10)5-14-8-3-4-12-9(11)13-8/h3-6,8,10-11,17-18H,7,9,12-14H2,1-2H3,(H,30,32,34,37);1-3,6-7,11H,4-5,8H2,(H,19,20,21);3-4,7H,5-6H2,1-2H3,(H2,11,12,13)/t17-,18+;11-;7-/m001/s1
• InChIKey: KORFDOZYZLNIID-ULRJBDPNSA-N
• XLogP: 7.87
• TPSA: 235.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.07
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The IUPAC name of 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 159196045) is 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

What is the SMILES notation for 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The canonical SMILES for 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is CC1(C)OC[C@@H](COc2ccnc(N)n2)O1.CC1(C)OC[C@@H](COc2ccnc(NC(=O)N3c4nc(-c5cccc(C(F)(F)F)c5)ncc4N4CC[C@H]3C4)n2)O1.FC(F)(F)c1cccc(-c2ncc3c(n2)N[C@H]2CCN3C2)c1.

What is the InChIKey of 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

The InChIKey is KORFDOZYZLNIID-ULRJBDPNSA-N. The full InChI is InChI=1S/C26H26F3N7O4.C15H13F3N4.C10H15N3O3/c1-25(2)39-14-18(40-25)13-38-20-6-8-30-23(32-20)34-24(37)36-17-7-9-35(12-17)19-11-31-21(33-22(19)36)15-4-3-5-16(10-15)26(27,28)29;16-15(17,18)10-3-1-2-9(6-10)13-19-7-12-14(21-13)20-11-4-5-22(12)8-11;1-10(2)15-6-7(16-10)5-14-8-3-4-12-9(11)13-8/h3-6,8,10-11,17-18H,7,9,12-14H2,1-2H3,(H,30,32,34,37);1-3,6-7,11H,4-5,8H2,(H,19,20,21);3-4,7H,5-6H2,1-2H3,(H2,11,12,13)/t17-,18+;11-;7-/m001/s1.

What are the key properties of 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?

4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 1089.07 g/mol, XLogP of 7.87, 9 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-8-carboxamide;(9S)-5-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 159196045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).