2-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol

C28H30FN5O3 — CID 167302294

About 2-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]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,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol (PubChem CID 167302294) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]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,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol
• PubChem CID: 167302294
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: 2-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol
• SMILES: Oc1cc(-c2cnc3c(c2)OCCO3)ccc1-c1ncc(N(C2CC2)[C@H]2C[C@@H]3CCC[C@@H](C3)[C@H]2F)nn1
• InChI: InChI=1S/C28H30FN5O3/c29-26-18-3-1-2-16(10-18)11-22(26)34(20-5-6-20)25-15-30-27(33-32-25)21-7-4-17(12-23(21)35)19-13-24-28(31-14-19)37-9-8-36-24/h4,7,12-16,18,20,22,26,35H,1-3,5-6,8-11H2/t16-,18+,22+,26-/m1/s1
• InChIKey: FRCSLVBWKVHTHQ-LIAXDSPTSA-N
• XLogP: 4.96
• TPSA: 93.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]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,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol (CID 167302294) is 2-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]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,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]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,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol is Oc1cc(-c2cnc3c(c2)OCCO3)ccc1-c1ncc(N(C2CC2)[C@H]2C[C@@H]3CCC[C@@H](C3)[C@H]2F)nn1.

What is the InChIKey of 2-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol?

The InChIKey is FRCSLVBWKVHTHQ-LIAXDSPTSA-N. The full InChI is InChI=1S/C28H30FN5O3/c29-26-18-3-1-2-16(10-18)11-22(26)34(20-5-6-20)25-15-30-27(33-32-25)21-7-4-17(12-23(21)35)19-13-24-28(31-14-19)37-9-8-36-24/h4,7,12-16,18,20,22,26,35H,1-3,5-6,8-11H2/t16-,18+,22+,26-/m1/s1.

What are the key properties of 2-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]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,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]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 503.58 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]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 167302294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).