N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide

C29H36F4N4O4 — CID 170062281

About N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide

N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide (PubChem CID 170062281) has the molecular formula C29H36F4N4O4 and a molecular weight of 580.62 g/mol. Its IUPAC name is N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide.

Molecular Properties

• Compound Name: N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide
• PubChem CID: 170062281
• Molecular Formula: C29H36F4N4O4
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.27
• IUPAC Name: N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide
• SMILES: Cc1nc(NC(C)c2cccc(C(F)(F)C(C)(C)O)c2F)c(C2OCCO2)c(C(F)C(=O)N[C@@H]2CCC3CC2C3)n1
• InChI: InChI=1S/C29H36F4N4O4/c1-14(18-6-5-7-19(22(18)30)29(32,33)28(3,4)39)34-25-21(27-40-10-11-41-27)24(35-15(2)36-25)23(31)26(38)37-20-9-8-16-12-17(20)13-16/h5-7,14,16-17,20,23,27,39H,8-13H2,1-4H3,(H,37,38)(H,34,35,36)/t14?,16?,17?,20-,23?/m1/s1
• InChIKey: WGACZZWZUPVJLJ-UXMWHPEXSA-N
• XLogP: 5.32
• TPSA: 105.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide?

The IUPAC name of N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide (CID 170062281) is N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide.

What is the SMILES notation for N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide?

The canonical SMILES for N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide is Cc1nc(NC(C)c2cccc(C(F)(F)C(C)(C)O)c2F)c(C2OCCO2)c(C(F)C(=O)N[C@@H]2CCC3CC2C3)n1.

What is the InChIKey of N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide?

The InChIKey is WGACZZWZUPVJLJ-UXMWHPEXSA-N. The full InChI is InChI=1S/C29H36F4N4O4/c1-14(18-6-5-7-19(22(18)30)29(32,33)28(3,4)39)34-25-21(27-40-10-11-41-27)24(35-15(2)36-25)23(31)26(38)37-20-9-8-16-12-17(20)13-16/h5-7,14,16-17,20,23,27,39H,8-13H2,1-4H3,(H,37,38)(H,34,35,36)/t14?,16?,17?,20-,23?/m1/s1.

What are the key properties of N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide?

N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide has a molecular weight of 580.62 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-bicyclo[3.1.1]heptanyl]-2-[6-[1-[3-(1,1-difluoro-2-hydroxy-2-methylpropyl)-2-fluorophenyl]ethylamino]-5-(1,3-dioxolan-2-yl)-2-methylpyrimidin-4-yl]-2-fluoroacetamide is sourced from PubChem (CID 170062281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).