2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol

C26H28F2N6OS — CID 167318945

About 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol

2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol (PubChem CID 167318945) has the molecular formula C26H28F2N6OS and a molecular weight of 510.61 g/mol. Its IUPAC name is 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol
• PubChem CID: 167318945
• Molecular Formula: C26H28F2N6OS
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.20
• IUPAC Name: 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol
• SMILES: CSc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@@H]4C[C@@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)c(F)cn1
• InChI: InChI=1S/C26H28F2N6OS/c1-36-24-11-18(19(27)12-29-24)14-5-8-17(23(35)9-14)21-13-30-26(33-32-21)34(16-6-7-16)22-10-15-3-2-4-20(31-15)25(22)28/h5,8-9,11-13,15-16,20,22,25,31,35H,2-4,6-7,10H2,1H3/t15-,20-,22+,25-/m0/s1
• InChIKey: KSXOOPPCPQRPFL-XWUQKDPESA-N
• XLogP: 4.76
• TPSA: 87.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol (CID 167318945) is 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol.

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

The canonical SMILES for 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol is CSc1cc(-c2ccc(-c3cnc(N(C4CC4)[C@@H]4C[C@@H]5CCC[C@H](N5)[C@@H]4F)nn3)c(O)c2)c(F)cn1.

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

The InChIKey is KSXOOPPCPQRPFL-XWUQKDPESA-N. The full InChI is InChI=1S/C26H28F2N6OS/c1-36-24-11-18(19(27)12-29-24)14-5-8-17(23(35)9-14)21-13-30-26(33-32-21)34(16-6-7-16)22-10-15-3-2-4-20(31-15)25(22)28/h5,8-9,11-13,15-16,20,22,25,31,35H,2-4,6-7,10H2,1H3/t15-,20-,22+,25-/m0/s1.

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

2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol has a molecular weight of 510.61 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol is sourced from PubChem (CID 167318945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).