1-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-(2,6-difluorophenyl)urea

C27H29F2N11O2 — CID 25242451

About 1-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-(2,6-difluorophenyl)urea

1-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-(2,6-difluorophenyl)urea (PubChem CID 25242451) has the molecular formula C27H29F2N11O2 and a molecular weight of 577.60 g/mol. Its IUPAC name is 1-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-(2,6-difluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-(2,6-difluorophenyl)urea
• PubChem CID: 25242451
• Molecular Formula: C27H29F2N11O2
• Molecular Weight: 577.60 g/mol
• Exact Mass: 577.25
• IUPAC Name: 1-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-(2,6-difluorophenyl)urea
• SMILES: CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(NC(=O)Nc5c(F)cccc5F)cc4)nc3N)ncn2)C[C@@H]1C
• InChI: InChI=1S/C27H29F2N11O2/c1-15-12-38(13-16(2)39(15)17(3)41)22-11-23(32-14-31-22)40-25(30)36-26(37-40)33-18-7-9-19(10-8-18)34-27(42)35-24-20(28)5-4-6-21(24)29/h4-11,14-16H,12-13H2,1-3H3,(H2,34,35,42)(H3,30,33,36,37)/t15-,16+
• InChIKey: VSHRJKWOPFYMTL-IYBDPMFKSA-N
• XLogP: 3.75
• TPSA: 159.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.60
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-(2,6-difluorophenyl)urea?

The IUPAC name of 1-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-(2,6-difluorophenyl)urea (CID 25242451) is 1-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-(2,6-difluorophenyl)urea.

What is the SMILES notation for 1-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-(2,6-difluorophenyl)urea?

The canonical SMILES for 1-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-(2,6-difluorophenyl)urea is CC(=O)N1[C@H](C)CN(c2cc(-n3nc(Nc4ccc(NC(=O)Nc5c(F)cccc5F)cc4)nc3N)ncn2)C[C@@H]1C.

What is the InChIKey of 1-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-(2,6-difluorophenyl)urea?

The InChIKey is VSHRJKWOPFYMTL-IYBDPMFKSA-N. The full InChI is InChI=1S/C27H29F2N11O2/c1-15-12-38(13-16(2)39(15)17(3)41)22-11-23(32-14-31-22)40-25(30)36-26(37-40)33-18-7-9-19(10-8-18)34-27(42)35-24-20(28)5-4-6-21(24)29/h4-11,14-16H,12-13H2,1-3H3,(H2,34,35,42)(H3,30,33,36,37)/t15-,16+.

What are the key properties of 1-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-(2,6-difluorophenyl)urea?

1-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-(2,6-difluorophenyl)urea has a molecular weight of 577.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[1-[6-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]pyrimidin-4-yl]-5-amino-1,2,4-triazol-3-yl]amino]phenyl]-3-(2,6-difluorophenyl)urea is sourced from PubChem (CID 25242451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).