2-[4-[[4-[3-cyano-4-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]-N-methyl-N-[2-(methylamino)ethyl]acetamide

C29H33FN8O4 — CID 139353660

About 2-[4-[[4-[3-cyano-4-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]-N-methyl-N-[2-(methylamino)ethyl]acetamide

2-[4-[[4-[3-cyano-4-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]-N-methyl-N-[2-(methylamino)ethyl]acetamide (PubChem CID 139353660) has the molecular formula C29H33FN8O4 and a molecular weight of 576.63 g/mol. Its IUPAC name is 2-[4-[[4-[3-cyano-4-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]-N-methyl-N-[2-(methylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[4-[3-cyano-4-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]-N-methyl-N-[2-(methylamino)ethyl]acetamide
• PubChem CID: 139353660
• Molecular Formula: C29H33FN8O4
• Molecular Weight: 576.63 g/mol
• Exact Mass: 576.26
• IUPAC Name: 2-[4-[[4-[3-cyano-4-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]-N-methyl-N-[2-(methylamino)ethyl]acetamide
• SMILES: CNCCN(C)C(=O)Cc1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4F)c(C#N)c3)n2)cc1
• InChI: InChI=1S/C29H33FN8O4/c1-32-10-12-37(2)26(40)13-19-3-6-22(7-4-19)35-29-34-18-33-28(36-29)20-5-8-24(21(14-20)15-31)42-25-9-11-38(16-23(25)30)27(41)17-39/h3-8,14,18,23,25,32,39H,9-13,16-17H2,1-2H3,(H,33,34,35,36)/t23?,25-/m0/s1
• InChIKey: VFCDSCIALHVCQN-YNMFNDETSA-N
• XLogP: 1.68
• TPSA: 156.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.63
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-cyano-4-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]-N-methyl-N-[2-(methylamino)ethyl]acetamide?

The IUPAC name of 2-[4-[[4-[3-cyano-4-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]-N-methyl-N-[2-(methylamino)ethyl]acetamide (CID 139353660) is 2-[4-[[4-[3-cyano-4-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]-N-methyl-N-[2-(methylamino)ethyl]acetamide.

What is the SMILES notation for 2-[4-[[4-[3-cyano-4-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]-N-methyl-N-[2-(methylamino)ethyl]acetamide?

The canonical SMILES for 2-[4-[[4-[3-cyano-4-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]-N-methyl-N-[2-(methylamino)ethyl]acetamide is CNCCN(C)C(=O)Cc1ccc(Nc2ncnc(-c3ccc(O[C@H]4CCN(C(=O)CO)CC4F)c(C#N)c3)n2)cc1.

What is the InChIKey of 2-[4-[[4-[3-cyano-4-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]-N-methyl-N-[2-(methylamino)ethyl]acetamide?

The InChIKey is VFCDSCIALHVCQN-YNMFNDETSA-N. The full InChI is InChI=1S/C29H33FN8O4/c1-32-10-12-37(2)26(40)13-19-3-6-22(7-4-19)35-29-34-18-33-28(36-29)20-5-8-24(21(14-20)15-31)42-25-9-11-38(16-23(25)30)27(41)17-39/h3-8,14,18,23,25,32,39H,9-13,16-17H2,1-2H3,(H,33,34,35,36)/t23?,25-/m0/s1.

What are the key properties of 2-[4-[[4-[3-cyano-4-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]-N-methyl-N-[2-(methylamino)ethyl]acetamide?

2-[4-[[4-[3-cyano-4-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]-N-methyl-N-[2-(methylamino)ethyl]acetamide has a molecular weight of 576.63 g/mol, XLogP of 1.68, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[3-cyano-4-[(4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]-1,3,5-triazin-2-yl]amino]phenyl]-N-methyl-N-[2-(methylamino)ethyl]acetamide is sourced from PubChem (CID 139353660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).