[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-imidazo[1,2-a]pyridin-7-ylpyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C27H28FN7O3S — CID 171743918

About [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-imidazo[1,2-a]pyridin-7-ylpyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-imidazo[1,2-a]pyridin-7-ylpyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 171743918) has the molecular formula C27H28FN7O3S and a molecular weight of 549.63 g/mol. Its IUPAC name is [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-imidazo[1,2-a]pyridin-7-ylpyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-imidazo[1,2-a]pyridin-7-ylpyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
• PubChem CID: 171743918
• Molecular Formula: C27H28FN7O3S
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.20
• IUPAC Name: [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-imidazo[1,2-a]pyridin-7-ylpyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
• SMILES: CS(=O)(=O)N1CCN(C(=O)c2cc(CN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(-c3ccn4ccnc4c3)n2)CC1
• InChI: InChI=1S/C27H28FN7O3S/c1-39(37,38)35-12-10-34(11-13-35)27(36)24-15-21(17-30-23-16-22(23)18-2-4-20(28)5-3-18)31-26(32-24)19-6-8-33-9-7-29-25(33)14-19/h2-9,14-15,22-23,30H,10-13,16-17H2,1H3/t22-,23+/m0/s1
• InChIKey: AXALNFVOZQFQJC-XZOQPEGZSA-N
• XLogP: 2.29
• TPSA: 112.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-imidazo[1,2-a]pyridin-7-ylpyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The IUPAC name of [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-imidazo[1,2-a]pyridin-7-ylpyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 171743918) is [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-imidazo[1,2-a]pyridin-7-ylpyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

What is the SMILES notation for [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-imidazo[1,2-a]pyridin-7-ylpyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The canonical SMILES for [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-imidazo[1,2-a]pyridin-7-ylpyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cc(CN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(-c3ccn4ccnc4c3)n2)CC1.

What is the InChIKey of [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-imidazo[1,2-a]pyridin-7-ylpyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

The InChIKey is AXALNFVOZQFQJC-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H28FN7O3S/c1-39(37,38)35-12-10-34(11-13-35)27(36)24-15-21(17-30-23-16-22(23)18-2-4-20(28)5-3-18)31-26(32-24)19-6-8-33-9-7-29-25(33)14-19/h2-9,14-15,22-23,30H,10-13,16-17H2,1H3/t22-,23+/m0/s1.

What are the key properties of [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-imidazo[1,2-a]pyridin-7-ylpyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?

[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-imidazo[1,2-a]pyridin-7-ylpyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 549.63 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-imidazo[1,2-a]pyridin-7-ylpyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 171743918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).