N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine

C22H20F2N8O — CID 169273864

About N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine

N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine (PubChem CID 169273864) has the molecular formula C22H20F2N8O and a molecular weight of 450.45 g/mol. Its IUPAC name is N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
• PubChem CID: 169273864
• Molecular Formula: C22H20F2N8O
• Molecular Weight: 450.45 g/mol
• Exact Mass: 450.17
• IUPAC Name: N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
• SMILES: Fc1cc2c(cc1F)CC(Nc1ncc(-c3nnc(N4CCC(c5cnc[nH]5)C4)o3)cn1)C2
• InChI: InChI=1S/C22H20F2N8O/c23-17-5-13-3-16(4-14(13)6-18(17)24)29-21-26-7-15(8-27-21)20-30-31-22(33-20)32-2-1-12(10-32)19-9-25-11-28-19/h5-9,11-12,16H,1-4,10H2,(H,25,28)(H,26,27,29)
• InChIKey: LKXBTHBKKJNIAE-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 108.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.45
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?

The IUPAC name of N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine (CID 169273864) is N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine.

What is the SMILES notation for N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?

The canonical SMILES for N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine is Fc1cc2c(cc1F)CC(Nc1ncc(-c3nnc(N4CCC(c5cnc[nH]5)C4)o3)cn1)C2.

What is the InChIKey of N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?

The InChIKey is LKXBTHBKKJNIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8O/c23-17-5-13-3-16(4-14(13)6-18(17)24)29-21-26-7-15(8-27-21)20-30-31-22(33-20)32-2-1-12(10-32)19-9-25-11-28-19/h5-9,11-12,16H,1-4,10H2,(H,25,28)(H,26,27,29).

What are the key properties of N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine?

N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine has a molecular weight of 450.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)-5-[5-[3-(1H-imidazol-5-yl)pyrrolidin-1-yl]-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 169273864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).