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]pyridin-7-yl)phenol

C29H33FN6O3 — CID 167319040

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]pyridin-7-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]pyridin-7-yl)phenol (PubChem CID 167319040) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 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]pyridin-7-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]pyridin-7-yl)phenol
• PubChem CID: 167319040
• Molecular Formula: C29H33FN6O3
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.26
• 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]pyridin-7-yl)phenol
• SMILES: C[C@]12CCC[C@](C)(N1)[C@H](F)[C@H](N(c1ncc(-c3ccc(-c4cnc5c(c4)OCCO5)cc3O)nn1)C1CC1)C2
• InChI: InChI=1S/C29H33FN6O3/c1-28-8-3-9-29(2,35-28)25(30)22(14-28)36(19-5-6-19)27-32-16-21(33-34-27)20-7-4-17(12-23(20)37)18-13-24-26(31-15-18)39-11-10-38-24/h4,7,12-13,15-16,19,22,25,35,37H,3,5-6,8-11,14H2,1-2H3/t22-,25-,28-,29+/m1/s1
• InChIKey: DFPFSJXVHREGGV-PJKQZJAASA-N
• XLogP: 4.45
• TPSA: 105.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]pyridin-7-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]pyridin-7-yl)phenol (CID 167319040) 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]pyridin-7-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]pyridin-7-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]pyridin-7-yl)phenol is C[C@]12CCC[C@](C)(N1)[C@H](F)[C@H](N(c1ncc(-c3ccc(-c4cnc5c(c4)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]pyridin-7-yl)phenol?

The InChIKey is DFPFSJXVHREGGV-PJKQZJAASA-N. The full InChI is InChI=1S/C29H33FN6O3/c1-28-8-3-9-29(2,35-28)25(30)22(14-28)36(19-5-6-19)27-32-16-21(33-34-27)20-7-4-17(12-23(20)37)18-13-24-26(31-15-18)39-11-10-38-24/h4,7,12-13,15-16,19,22,25,35,37H,3,5-6,8-11,14H2,1-2H3/t22-,25-,28-,29+/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]pyridin-7-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]pyridin-7-yl)phenol has a molecular weight of 532.62 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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]pyridin-7-yl)phenol is sourced from PubChem (CID 167319040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).