4-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyrimidin-2-one

C26H29F2N7O2 — CID 166580779

About 4-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyrimidin-2-one

4-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyrimidin-2-one (PubChem CID 166580779) has the molecular formula C26H29F2N7O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is 4-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyrimidin-2-one
• PubChem CID: 166580779
• Molecular Formula: C26H29F2N7O2
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.24
• IUPAC Name: 4-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyrimidin-2-one
• SMILES: Cn1c(F)cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@]5(C)CCC[C@@H](N5)[C@@H]4F)nn3)c(O)c2)nc1=O
• InChI: InChI=1S/C26H29F2N7O2/c1-26-9-3-4-17(31-26)23(28)19(12-26)35(15-6-7-15)22-13-29-24(33-32-22)16-8-5-14(10-20(16)36)18-11-21(27)34(2)25(37)30-18/h5,8,10-11,13,15,17,19,23,31,36H,3-4,6-7,9,12H2,1-2H3/t17-,19-,23+,26-/m1/s1
• InChIKey: YIQSPXZCPROTNR-KWQNWTKRSA-N
• XLogP: 3.12
• TPSA: 109.06 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	509.56
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyrimidin-2-one (CID 166580779) is 4-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyrimidin-2-one.

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

The canonical SMILES for 4-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyrimidin-2-one is Cn1c(F)cc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@]5(C)CCC[C@@H](N5)[C@@H]4F)nn3)c(O)c2)nc1=O.

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

The InChIKey is YIQSPXZCPROTNR-KWQNWTKRSA-N. The full InChI is InChI=1S/C26H29F2N7O2/c1-26-9-3-4-17(31-26)23(28)19(12-26)35(15-6-7-15)22-13-29-24(33-32-22)16-8-5-14(10-20(16)36)18-11-21(27)34(2)25(37)30-18/h5,8,10-11,13,15,17,19,23,31,36H,3-4,6-7,9,12H2,1-2H3/t17-,19-,23+,26-/m1/s1.

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

4-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyrimidin-2-one has a molecular weight of 509.56 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyrimidin-2-one is sourced from PubChem (CID 166580779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).