(1S,11R)-5-[2-(1-aminocyclobutyl)-4-methylpyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C28H26F2N6O2 — CID 176651306

About (1S,11R)-5-[2-(1-aminocyclobutyl)-4-methylpyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

(1S,11R)-5-[2-(1-aminocyclobutyl)-4-methylpyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176651306) has the molecular formula C28H26F2N6O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is (1S,11R)-5-[2-(1-aminocyclobutyl)-4-methylpyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

• Compound Name: (1S,11R)-5-[2-(1-aminocyclobutyl)-4-methylpyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• PubChem CID: 176651306
• Molecular Formula: C28H26F2N6O2
• Molecular Weight: 519.57 g/mol
• Exact Mass: 519.23
• IUPAC Name: (1S,11R)-5-[2-(1-aminocyclobutyl)-4-methylpyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
• SMILES: [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc(C5(N)CCC5)nc4C)cc3c12
• InChI: InChI=1S/C28H26F2N6O2/c1-14-18(13-32-26(33-14)28(31)8-4-9-28)15-7-10-36-19(11-15)23-17-12-20(24(23)34-36)35(2)25(37)16-5-3-6-21(22(16)17)38-27(29)30/h3,5-7,10-11,13,17,20,27H,4,8-9,12,31H2,1-2H3/t17-,20-/m1/s1/i2D3
• InChIKey: MXGXSHRGABXEMA-MZFIGBCOSA-N
• XLogP: 4.70
• TPSA: 98.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.57
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,11R)-5-[2-(1-aminocyclobutyl)-4-methylpyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The IUPAC name of (1S,11R)-5-[2-(1-aminocyclobutyl)-4-methylpyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176651306) is (1S,11R)-5-[2-(1-aminocyclobutyl)-4-methylpyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

What is the SMILES notation for (1S,11R)-5-[2-(1-aminocyclobutyl)-4-methylpyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The canonical SMILES for (1S,11R)-5-[2-(1-aminocyclobutyl)-4-methylpyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is [2H]C([2H])([2H])N1C(=O)c2cccc(OC(F)F)c2[C@H]2C[C@@H]1c1nn3ccc(-c4cnc(C5(N)CCC5)nc4C)cc3c12.

What is the InChIKey of (1S,11R)-5-[2-(1-aminocyclobutyl)-4-methylpyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

The InChIKey is MXGXSHRGABXEMA-MZFIGBCOSA-N. The full InChI is InChI=1S/C28H26F2N6O2/c1-14-18(13-32-26(33-14)28(31)8-4-9-28)15-7-10-36-19(11-15)23-17-12-20(24(23)34-36)35(2)25(37)16-5-3-6-21(22(16)17)38-27(29)30/h3,5-7,10-11,13,17,20,27H,4,8-9,12,31H2,1-2H3/t17-,20-/m1/s1/i2D3.

What are the key properties of (1S,11R)-5-[2-(1-aminocyclobutyl)-4-methylpyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?

(1S,11R)-5-[2-(1-aminocyclobutyl)-4-methylpyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 519.57 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R)-5-[2-(1-aminocyclobutyl)-4-methylpyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176651306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).