(7-amino-3-methylthieno[2,3-b]pyrazin-6-yl)-[[(2S)-8-fluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methanol

C22H27FN6OS — CID 146364538

About (7-amino-3-methylthieno[2,3-b]pyrazin-6-yl)-[[(2S)-8-fluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methanol

(7-amino-3-methylthieno[2,3-b]pyrazin-6-yl)-[[(2S)-8-fluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methanol (PubChem CID 146364538) has the molecular formula C22H27FN6OS and a molecular weight of 442.56 g/mol. Its IUPAC name is (7-amino-3-methylthieno[2,3-b]pyrazin-6-yl)-[[(2S)-8-fluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methanol.

Molecular Properties

• Compound Name: (7-amino-3-methylthieno[2,3-b]pyrazin-6-yl)-[[(2S)-8-fluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methanol
• PubChem CID: 146364538
• Molecular Formula: C22H27FN6OS
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.20
• IUPAC Name: (7-amino-3-methylthieno[2,3-b]pyrazin-6-yl)-[[(2S)-8-fluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methanol
• SMILES: Cc1cnc2c(N)c(C(O)N[C@H]3CCc4cc(N5CCNCC5)cc(F)c4C3)sc2n1
• InChI: InChI=1S/C22H27FN6OS/c1-12-11-26-19-18(24)20(31-22(19)27-12)21(30)28-14-3-2-13-8-15(10-17(23)16(13)9-14)29-6-4-25-5-7-29/h8,10-11,14,21,25,28,30H,2-7,9,24H2,1H3/t14-,21?/m0/s1
• InChIKey: IJBQEVVXKNOHTQ-YXWRBFHGSA-N
• XLogP: 2.27
• TPSA: 99.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7-amino-3-methylthieno[2,3-b]pyrazin-6-yl)-[[(2S)-8-fluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methanol?

The IUPAC name of (7-amino-3-methylthieno[2,3-b]pyrazin-6-yl)-[[(2S)-8-fluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methanol (CID 146364538) is (7-amino-3-methylthieno[2,3-b]pyrazin-6-yl)-[[(2S)-8-fluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methanol.

What is the SMILES notation for (7-amino-3-methylthieno[2,3-b]pyrazin-6-yl)-[[(2S)-8-fluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methanol?

The canonical SMILES for (7-amino-3-methylthieno[2,3-b]pyrazin-6-yl)-[[(2S)-8-fluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methanol is Cc1cnc2c(N)c(C(O)N[C@H]3CCc4cc(N5CCNCC5)cc(F)c4C3)sc2n1.

What is the InChIKey of (7-amino-3-methylthieno[2,3-b]pyrazin-6-yl)-[[(2S)-8-fluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methanol?

The InChIKey is IJBQEVVXKNOHTQ-YXWRBFHGSA-N. The full InChI is InChI=1S/C22H27FN6OS/c1-12-11-26-19-18(24)20(31-22(19)27-12)21(30)28-14-3-2-13-8-15(10-17(23)16(13)9-14)29-6-4-25-5-7-29/h8,10-11,14,21,25,28,30H,2-7,9,24H2,1H3/t14-,21?/m0/s1.

What are the key properties of (7-amino-3-methylthieno[2,3-b]pyrazin-6-yl)-[[(2S)-8-fluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methanol?

(7-amino-3-methylthieno[2,3-b]pyrazin-6-yl)-[[(2S)-8-fluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methanol has a molecular weight of 442.56 g/mol, XLogP of 2.27, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7-amino-3-methylthieno[2,3-b]pyrazin-6-yl)-[[(2S)-8-fluoro-6-piperazin-1-yl-1,2,3,4-tetrahydronaphthalen-2-yl]amino]methanol is sourced from PubChem (CID 146364538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).