5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile

C30H33FN8O4 — CID 135276767

About 5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile

5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile (PubChem CID 135276767) has the molecular formula C30H33FN8O4 and a molecular weight of 588.64 g/mol. Its IUPAC name is 5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile
• PubChem CID: 135276767
• Molecular Formula: C30H33FN8O4
• Molecular Weight: 588.64 g/mol
• Exact Mass: 588.26
• IUPAC Name: 5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile
• SMILES: CC(O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(C5C(=O)N(C)CCN5C)cc4)n3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C30H33FN8O4/c1-18(40)28(41)39-11-10-25(23(31)16-39)43-24-9-6-20(14-21(24)15-32)27-33-17-34-30(36-27)35-22-7-4-19(5-8-22)26-29(42)38(3)13-12-37(26)2/h4-9,14,17-18,23,25-26,40H,10-13,16H2,1-3H3,(H,33,34,35,36)/t18?,23-,25+,26?/m1/s1
• InChIKey: CMIDPQPFFSHFQU-RZLIQILXSA-N
• XLogP: 2.30
• TPSA: 147.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.64
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile?

The IUPAC name of 5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile (CID 135276767) is 5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile.

What is the SMILES notation for 5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile?

The canonical SMILES for 5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile is CC(O)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(C5C(=O)N(C)CCN5C)cc4)n3)cc2C#N)[C@H](F)C1.

What is the InChIKey of 5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile?

The InChIKey is CMIDPQPFFSHFQU-RZLIQILXSA-N. The full InChI is InChI=1S/C30H33FN8O4/c1-18(40)28(41)39-11-10-25(23(31)16-39)43-24-9-6-20(14-21(24)15-32)27-33-17-34-30(36-27)35-22-7-4-19(5-8-22)26-29(42)38(3)13-12-37(26)2/h4-9,14,17-18,23,25-26,40H,10-13,16H2,1-3H3,(H,33,34,35,36)/t18?,23-,25+,26?/m1/s1.

What are the key properties of 5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile?

5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile has a molecular weight of 588.64 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(1,4-dimethyl-3-oxopiperazin-2-yl)anilino]-1,3,5-triazin-2-yl]-2-[(3R,4S)-3-fluoro-1-(2-hydroxypropanoyl)piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 135276767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).