N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide

C26H33F3N6O — CID 170400820

About N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide

N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide (PubChem CID 170400820) has the molecular formula C26H33F3N6O and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide
• PubChem CID: 170400820
• Molecular Formula: C26H33F3N6O
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.27
• IUPAC Name: N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide
• SMILES: CC(=O)NC[C@H](CC(C)C)Nc1cnc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2c1
• InChI: InChI=1S/C26H33F3N6O/c1-14(2)10-19(12-30-18(6)36)35-20-11-22-24(31-13-20)33-17(5)34-25(22)32-16(4)21-8-7-9-23(15(21)3)26(27,28)29/h7-9,11,13-14,16,19,35H,10,12H2,1-6H3,(H,30,36)(H,31,32,33,34)/t16-,19+/m1/s1
• InChIKey: VLMFMGGGICVCCF-APWZRJJASA-N
• XLogP: 5.80
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide?

The IUPAC name of N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide (CID 170400820) is N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide.

What is the SMILES notation for N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide?

The canonical SMILES for N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide is CC(=O)NC[C@H](CC(C)C)Nc1cnc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c2c1.

What is the InChIKey of N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide?

The InChIKey is VLMFMGGGICVCCF-APWZRJJASA-N. The full InChI is InChI=1S/C26H33F3N6O/c1-14(2)10-19(12-30-18(6)36)35-20-11-22-24(31-13-20)33-17(5)34-25(22)32-16(4)21-8-7-9-23(15(21)3)26(27,28)29/h7-9,11,13-14,16,19,35H,10,12H2,1-6H3,(H,30,36)(H,31,32,33,34)/t16-,19+/m1/s1.

What are the key properties of N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide?

N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide has a molecular weight of 502.59 g/mol, XLogP of 5.80, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methyl-2-[[2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrido[2,3-d]pyrimidin-6-yl]amino]pentyl]acetamide is sourced from PubChem (CID 170400820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).