2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]benzonitrile

C31H35FN8O5 — CID 121262241

About 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]benzonitrile

2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]benzonitrile (PubChem CID 121262241) has the molecular formula C31H35FN8O5 and a molecular weight of 618.67 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]benzonitrile
• PubChem CID: 121262241
• Molecular Formula: C31H35FN8O5
• Molecular Weight: 618.67 g/mol
• Exact Mass: 618.27
• IUPAC Name: 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]benzonitrile
• SMILES: N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)nc3)n2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)C[C@H]1F
• InChI: InChI=1S/C31H35FN8O5/c32-24-16-40(31(43)25(42)17-41)8-6-27(24)45-26-3-1-20(13-21(26)14-33)30-34-7-5-28(37-30)36-22-2-4-29(35-15-22)39-11-9-38(10-12-39)23-18-44-19-23/h1-5,7,13,15,23-25,27,41-42H,6,8-12,16-19H2,(H,34,36,37)/t24-,25+,27+/m1/s1
• InChIKey: ZSEAKKCPDOALTP-OBDYRVMHSA-N
• XLogP: 1.35
• TPSA: 160.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.67
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]benzonitrile?

The IUPAC name of 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]benzonitrile (CID 121262241) is 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]benzonitrile is N#Cc1cc(-c2nccc(Nc3ccc(N4CCN(C5COC5)CC4)nc3)n2)ccc1O[C@H]1CCN(C(=O)[C@@H](O)CO)C[C@H]1F.

What is the InChIKey of 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]benzonitrile?

The InChIKey is ZSEAKKCPDOALTP-OBDYRVMHSA-N. The full InChI is InChI=1S/C31H35FN8O5/c32-24-16-40(31(43)25(42)17-41)8-6-27(24)45-26-3-1-20(13-21(26)14-33)30-34-7-5-28(37-30)36-22-2-4-29(35-15-22)39-11-9-38(10-12-39)23-18-44-19-23/h1-5,7,13,15,23-25,27,41-42H,6,8-12,16-19H2,(H,34,36,37)/t24-,25+,27+/m1/s1.

What are the key properties of 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]benzonitrile?

2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]benzonitrile has a molecular weight of 618.67 g/mol, XLogP of 1.35, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-1-[(2S)-2,3-dihydroxypropanoyl]-3-fluoropiperidin-4-yl]oxy-5-[4-[[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]pyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 121262241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).