3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide

C28H25F2N7O — CID 139432559

About 3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide

3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide (PubChem CID 139432559) has the molecular formula C28H25F2N7O and a molecular weight of 513.55 g/mol. Its IUPAC name is 3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide.

Molecular Properties

• Compound Name: 3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide
• PubChem CID: 139432559
• Molecular Formula: C28H25F2N7O
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.21
• IUPAC Name: 3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide
• SMILES: CC1(C)[C@H]2CC[C@]1(c1ccnc(-c3cnc(CCC(N)=O)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12
• InChI: InChI=1S/C28H25F2N7O/c1-27(2)17-8-10-28(27,25-16(17)12-20(36-37-25)24-18(29)4-3-5-19(24)30)21-9-11-32-26(35-21)15-13-33-23(34-14-15)7-6-22(31)38/h3-5,9,11-14,17H,6-8,10H2,1-2H3,(H2,31,38)/t17-,28-/m0/s1
• InChIKey: IURXKVDGQSKYCX-HPGBDJQBSA-N
• XLogP: 4.29
• TPSA: 120.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide?

The IUPAC name of 3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide (CID 139432559) is 3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide.

What is the SMILES notation for 3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide?

The canonical SMILES for 3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide is CC1(C)[C@H]2CC[C@]1(c1ccnc(-c3cnc(CCC(N)=O)nc3)n1)c1nnc(-c3c(F)cccc3F)cc12.

What is the InChIKey of 3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide?

The InChIKey is IURXKVDGQSKYCX-HPGBDJQBSA-N. The full InChI is InChI=1S/C28H25F2N7O/c1-27(2)17-8-10-28(27,25-16(17)12-20(36-37-25)24-18(29)4-3-5-19(24)30)21-9-11-32-26(35-21)15-13-33-23(34-14-15)7-6-22(31)38/h3-5,9,11-14,17H,6-8,10H2,1-2H3,(H2,31,38)/t17-,28-/m0/s1.

What are the key properties of 3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide?

3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide has a molecular weight of 513.55 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[(1S,8R)-5-(2,6-difluorophenyl)-11,11-dimethyl-3,4-diazatricyclo[6.2.1.02,7]undeca-2,4,6-trien-1-yl]pyrimidin-2-yl]pyrimidin-2-yl]propanamide is sourced from PubChem (CID 139432559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).