2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol

C28H32N6O3 — CID 167301862

About 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol

2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol (PubChem CID 167301862) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol.

Molecular Properties

• Compound Name: 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol
• PubChem CID: 167301862
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol
• SMILES: C[C@]12CC[C@](C)(CC(N(c3cnc(-c4ccc(-c5cnc6c(c5)OCCO6)cc4O)nn3)C3CC3)C1)N2
• InChI: InChI=1S/C28H32N6O3/c1-27-7-8-28(2,33-27)14-20(13-27)34(19-4-5-19)24-16-29-25(32-31-24)21-6-3-17(11-22(21)35)18-12-23-26(30-15-18)37-10-9-36-23/h3,6,11-12,15-16,19-20,33,35H,4-5,7-10,13-14H2,1-2H3/t20?,27-,28+
• InChIKey: RIGQWXJRUVMIFI-KGPDTDBQSA-N
• XLogP: 4.11
• TPSA: 105.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol?

The IUPAC name of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol (CID 167301862) is 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol.

What is the SMILES notation for 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol?

The canonical SMILES for 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol is C[C@]12CC[C@](C)(CC(N(c3cnc(-c4ccc(-c5cnc6c(c5)OCCO6)cc4O)nn3)C3CC3)C1)N2.

What is the InChIKey of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol?

The InChIKey is RIGQWXJRUVMIFI-KGPDTDBQSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-27-7-8-28(2,33-27)14-20(13-27)34(19-4-5-19)24-16-29-25(32-31-24)21-6-3-17(11-22(21)35)18-12-23-26(30-15-18)37-10-9-36-23/h3,6,11-12,15-16,19-20,33,35H,4-5,7-10,13-14H2,1-2H3/t20?,27-,28+.

What are the key properties of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol?

2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol has a molecular weight of 500.60 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol is sourced from PubChem (CID 167301862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).