2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol

C28H32FN7O3 — CID 167319299

About 2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol

2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol (PubChem CID 167319299) has the molecular formula C28H32FN7O3 and a molecular weight of 533.61 g/mol. Its IUPAC name is 2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol.

Molecular Properties

• Compound Name: 2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol
• PubChem CID: 167319299
• Molecular Formula: C28H32FN7O3
• Molecular Weight: 533.61 g/mol
• Exact Mass: 533.26
• IUPAC Name: 2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol
• SMILES: C[C@]12CCC[C@](C)(N1)[C@H](F)[C@H](N(c1ncc(-c3ccc(-c4cnc5c(n4)OCCO5)cc3O)nn1)C1CC1)C2
• InChI: InChI=1S/C28H32FN7O3/c1-27-8-3-9-28(2,35-27)23(29)21(13-27)36(17-5-6-17)26-31-15-20(33-34-26)18-7-4-16(12-22(18)37)19-14-30-24-25(32-19)39-11-10-38-24/h4,7,12,14-15,17,21,23,35,37H,3,5-6,8-11,13H2,1-2H3/t21-,23-,27-,28+/m1/s1
• InChIKey: SSWOTQAQGKOVLJ-QWSSOSPPSA-N
• XLogP: 3.84
• TPSA: 118.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol?

The IUPAC name of 2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol (CID 167319299) is 2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol.

What is the SMILES notation for 2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol?

The canonical SMILES for 2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol is C[C@]12CCC[C@](C)(N1)[C@H](F)[C@H](N(c1ncc(-c3ccc(-c4cnc5c(n4)OCCO5)cc3O)nn1)C1CC1)C2.

What is the InChIKey of 2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol?

The InChIKey is SSWOTQAQGKOVLJ-QWSSOSPPSA-N. The full InChI is InChI=1S/C28H32FN7O3/c1-27-8-3-9-28(2,35-27)23(29)21(13-27)36(17-5-6-17)26-31-15-20(33-34-26)18-7-4-16(12-22(18)37)19-14-30-24-25(32-19)39-11-10-38-24/h4,7,12,14-15,17,21,23,35,37H,3,5-6,8-11,13H2,1-2H3/t21-,23-,27-,28+/m1/s1.

What are the key properties of 2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol?

2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol has a molecular weight of 533.61 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyrazin-6-yl)phenol is sourced from PubChem (CID 167319299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).