5-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-5-ium-6-yl]-1H-imidazol-4-yl]-6-fluoropyridin-2-amine

C22H16Cl2FN10+ — CID 146256990

About 5-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-5-ium-6-yl]-1H-imidazol-4-yl]-6-fluoropyridin-2-amine

5-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-5-ium-6-yl]-1H-imidazol-4-yl]-6-fluoropyridin-2-amine (PubChem CID 146256990) has the molecular formula C22H16Cl2FN10+ and a molecular weight of 510.34 g/mol. Its IUPAC name is 5-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-5-ium-6-yl]-1H-imidazol-4-yl]-6-fluoropyridin-2-amine.

Molecular Properties

• Compound Name: 5-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-5-ium-6-yl]-1H-imidazol-4-yl]-6-fluoropyridin-2-amine
• PubChem CID: 146256990
• Molecular Formula: C22H16Cl2FN10+
• Molecular Weight: 510.34 g/mol
• Exact Mass: 509.09
• IUPAC Name: 5-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-5-ium-6-yl]-1H-imidazol-4-yl]-6-fluoropyridin-2-amine
• SMILES: Nc1ccc(-c2nc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc[n+]43)[nH]c2Cl)c(F)n1
• InChI: InChI=1S/C22H16Cl2FN10/c23-11-1-3-15(35-10-27-32-33-35)13(9-11)14-7-8-34-16(4-6-18(34)28-14)22-30-19(20(24)31-22)12-2-5-17(26)29-21(12)25/h1-3,5,7-10,16H,4,6H2,(H2,26,29)(H,30,31)/q+1/t16-/m0/s1
• InChIKey: WEHXDTJMPFXIPN-INIZCTEOSA-N
• XLogP: 3.36
• TPSA: 127.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.34
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-5-ium-6-yl]-1H-imidazol-4-yl]-6-fluoropyridin-2-amine?

The IUPAC name of 5-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-5-ium-6-yl]-1H-imidazol-4-yl]-6-fluoropyridin-2-amine (CID 146256990) is 5-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-5-ium-6-yl]-1H-imidazol-4-yl]-6-fluoropyridin-2-amine.

What is the SMILES notation for 5-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-5-ium-6-yl]-1H-imidazol-4-yl]-6-fluoropyridin-2-amine?

The canonical SMILES for 5-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-5-ium-6-yl]-1H-imidazol-4-yl]-6-fluoropyridin-2-amine is Nc1ccc(-c2nc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc[n+]43)[nH]c2Cl)c(F)n1.

What is the InChIKey of 5-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-5-ium-6-yl]-1H-imidazol-4-yl]-6-fluoropyridin-2-amine?

The InChIKey is WEHXDTJMPFXIPN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H16Cl2FN10/c23-11-1-3-15(35-10-27-32-33-35)13(9-11)14-7-8-34-16(4-6-18(34)28-14)22-30-19(20(24)31-22)12-2-5-17(26)29-21(12)25/h1-3,5,7-10,16H,4,6H2,(H2,26,29)(H,30,31)/q+1/t16-/m0/s1.

What are the key properties of 5-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-5-ium-6-yl]-1H-imidazol-4-yl]-6-fluoropyridin-2-amine?

5-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-5-ium-6-yl]-1H-imidazol-4-yl]-6-fluoropyridin-2-amine has a molecular weight of 510.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-2-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-5-ium-6-yl]-1H-imidazol-4-yl]-6-fluoropyridin-2-amine is sourced from PubChem (CID 146256990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).