5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

C49H60F6N12O9 — CID 157255769

About 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one

5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (PubChem CID 157255769) has the molecular formula C49H60F6N12O9 and a molecular weight of 1075.08 g/mol. Its IUPAC name is 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one.

Molecular Properties

• Compound Name: 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
• PubChem CID: 157255769
• Molecular Formula: C49H60F6N12O9
• Molecular Weight: 1075.08 g/mol
• Exact Mass: 1074.45
• IUPAC Name: 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one
• SMILES: CC1(C)OC[C@@H](COc2cnc(N)nc2)O1.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(OC[C@@H]3COC(C)(C)O3)cn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N[C@H]1CCN2C1)C(F)(F)F
• InChI: InChI=1S/C25H29F3N6O5.C14H16F3N3O.C10H15N3O3/c1-14(25(26,27)28)8-20(35)18-4-5-19-21(31-18)34(15-6-7-33(19)11-15)23(36)32-22-29-9-16(10-30-22)37-12-17-13-38-24(2,3)39-17;1-8(14(15,16)17)6-12(21)10-2-3-11-13(19-10)18-9-4-5-20(11)7-9;1-10(2)15-6-8(16-10)5-14-7-3-12-9(11)13-4-7/h4-5,9-10,14-15,17H,6-8,11-13H2,1-3H3,(H,29,30,32,36);2-3,8-9H,4-7H2,1H3,(H,18,19);3-4,8H,5-6H2,1-2H3,(H2,11,12,13)/t14-,15-,17+;8-,9-;8-/m001/s1
• InChIKey: AWWJAJNKHCTNGG-ZZHGCETASA-N
• XLogP: 7.25
• TPSA: 243.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.08
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

The IUPAC name of 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one (CID 157255769) is 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one.

What is the SMILES notation for 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

The canonical SMILES for 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is CC1(C)OC[C@@H](COc2cnc(N)nc2)O1.C[C@@H](CC(=O)c1ccc2c(n1)N(C(=O)Nc1ncc(OC[C@@H]3COC(C)(C)O3)cn1)[C@H]1CCN2C1)C(F)(F)F.C[C@@H](CC(=O)c1ccc2c(n1)N[C@H]1CCN2C1)C(F)(F)F.

What is the InChIKey of 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

The InChIKey is AWWJAJNKHCTNGG-ZZHGCETASA-N. The full InChI is InChI=1S/C25H29F3N6O5.C14H16F3N3O.C10H15N3O3/c1-14(25(26,27)28)8-20(35)18-4-5-19-21(31-18)34(15-6-7-33(19)11-15)23(36)32-22-29-9-16(10-30-22)37-12-17-13-38-24(2,3)39-17;1-8(14(15,16)17)6-12(21)10-2-3-11-13(19-10)18-9-4-5-20(11)7-9;1-10(2)15-6-8(16-10)5-14-7-3-12-9(11)13-4-7/h4-5,9-10,14-15,17H,6-8,11-13H2,1-3H3,(H,29,30,32,36);2-3,8-9H,4-7H2,1H3,(H,18,19);3-4,8H,5-6H2,1-2H3,(H2,11,12,13)/t14-,15-,17+;8-,9-;8-/m001/s1.

What are the key properties of 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one?

5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one has a molecular weight of 1075.08 g/mol, XLogP of 7.25, 13 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-amine;(9S)-N-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyrimidin-2-yl]-5-[(3S)-4,4,4-trifluoro-3-methylbutanoyl]-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxamide;(3S)-4,4,4-trifluoro-3-methyl-1-[(9S)-1,6,8-triazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-yl]butan-1-one is sourced from PubChem (CID 157255769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).