3-amino-N-[(2R)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide

C25H28FN5OS — CID 151133422

About 3-amino-N-[(2R)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[(2R)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 151133422) has the molecular formula C25H28FN5OS and a molecular weight of 465.60 g/mol. Its IUPAC name is 3-amino-N-[(2R)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3-amino-N-[(2R)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide
• PubChem CID: 151133422
• Molecular Formula: C25H28FN5OS
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.20
• IUPAC Name: 3-amino-N-[(2R)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide
• SMILES: Cc1nc2sc(C(=O)N[C@@H]3CCc4cc(N5CC6CCC(C5)N6)ccc4C3)c(N)c2cc1F
• InChI: InChI=1S/C25H28FN5OS/c1-13-21(26)10-20-22(27)23(33-25(20)28-13)24(32)30-16-4-2-15-9-19(7-3-14(15)8-16)31-11-17-5-6-18(12-31)29-17/h3,7,9-10,16-18,29H,2,4-6,8,11-12,27H2,1H3,(H,30,32)/t16-,17?,18?/m1/s1
• InChIKey: MUSCUQNLCPREJW-WWDZGPRUSA-N
• XLogP: 3.55
• TPSA: 83.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The IUPAC name of 3-amino-N-[(2R)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 151133422) is 3-amino-N-[(2R)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide.

What is the SMILES notation for 3-amino-N-[(2R)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The canonical SMILES for 3-amino-N-[(2R)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide is Cc1nc2sc(C(=O)N[C@@H]3CCc4cc(N5CC6CCC(C5)N6)ccc4C3)c(N)c2cc1F.

What is the InChIKey of 3-amino-N-[(2R)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?

The InChIKey is MUSCUQNLCPREJW-WWDZGPRUSA-N. The full InChI is InChI=1S/C25H28FN5OS/c1-13-21(26)10-20-22(27)23(33-25(20)28-13)24(32)30-16-4-2-15-9-19(7-3-14(15)8-16)31-11-17-5-6-18(12-31)29-17/h3,7,9-10,16-18,29H,2,4-6,8,11-12,27H2,1H3,(H,30,32)/t16-,17?,18?/m1/s1.

What are the key properties of 3-amino-N-[(2R)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide?

3-amino-N-[(2R)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 465.60 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[(2R)-6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-5-fluoro-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 151133422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).