2-[(3R,4S)-1-(2,3-dihydroxypropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C30H33FN8O5 — CID 138514434

About 2-[(3R,4S)-1-(2,3-dihydroxypropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-1-(2,3-dihydroxypropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 138514434) has the molecular formula C30H33FN8O5 and a molecular weight of 604.64 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2,3-dihydroxypropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[(3R,4S)-1-(2,3-dihydroxypropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 138514434
• Molecular Formula: C30H33FN8O5
• Molecular Weight: 604.64 g/mol
• Exact Mass: 604.26
• IUPAC Name: 2-[(3R,4S)-1-(2,3-dihydroxypropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CN1CCN(C)[C@H](c2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)C(O)CO)C[C@H]5F)c(C#N)c4)n3)cc2)C1=O
• InChI: InChI=1S/C30H33FN8O5/c1-37-11-12-38(2)29(43)26(37)18-3-6-21(7-4-18)35-30-34-17-33-27(36-30)19-5-8-24(20(13-19)14-32)44-25-9-10-39(15-22(25)31)28(42)23(41)16-40/h3-8,13,17,22-23,25-26,40-41H,9-12,15-16H2,1-2H3,(H,33,34,35,36)/t22-,23?,25+,26-/m1/s1
• InChIKey: ZCOPUBNAQOSSHH-OJYYSWAESA-N
• XLogP: 1.27
• TPSA: 168.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.64
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2,3-dihydroxypropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[(3R,4S)-1-(2,3-dihydroxypropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 138514434) is 2-[(3R,4S)-1-(2,3-dihydroxypropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[(3R,4S)-1-(2,3-dihydroxypropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[(3R,4S)-1-(2,3-dihydroxypropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is CN1CCN(C)[C@H](c2ccc(Nc3ncnc(-c4ccc(O[C@H]5CCN(C(=O)C(O)CO)C[C@H]5F)c(C#N)c4)n3)cc2)C1=O.

What is the InChIKey of 2-[(3R,4S)-1-(2,3-dihydroxypropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is ZCOPUBNAQOSSHH-OJYYSWAESA-N. The full InChI is InChI=1S/C30H33FN8O5/c1-37-11-12-38(2)29(43)26(37)18-3-6-21(7-4-18)35-30-34-17-33-27(36-30)19-5-8-24(20(13-19)14-32)44-25-9-10-39(15-22(25)31)28(42)23(41)16-40/h3-8,13,17,22-23,25-26,40-41H,9-12,15-16H2,1-2H3,(H,33,34,35,36)/t22-,23?,25+,26-/m1/s1.

What are the key properties of 2-[(3R,4S)-1-(2,3-dihydroxypropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(3R,4S)-1-(2,3-dihydroxypropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 604.64 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-1-(2,3-dihydroxypropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 138514434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).