(2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one

C25H33F2N9O2 — CID 71526880

About (2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one

(2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one (PubChem CID 71526880) has the molecular formula C25H33F2N9O2 and a molecular weight of 529.60 g/mol. Its IUPAC name is (2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one.

Molecular Properties

• Compound Name: (2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one
• PubChem CID: 71526880
• Molecular Formula: C25H33F2N9O2
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.27
• IUPAC Name: (2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one
• SMILES: CC[C@H](C)[C@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
• InChI: InChI=1S/C25H33F2N9O2/c1-3-16(2)19(28)22(37)33-8-10-34(11-9-33)23-30-24(35-12-14-38-15-13-35)32-25(31-23)36-18-7-5-4-6-17(18)29-21(36)20(26)27/h4-7,16,19-20H,3,8-15,28H2,1-2H3/t16-,19-/m0/s1
• InChIKey: QGQJNXQVPVENJB-LPHOPBHVSA-N
• XLogP: 2.01
• TPSA: 118.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one?

The IUPAC name of (2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one (CID 71526880) is (2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one.

What is the SMILES notation for (2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one?

The canonical SMILES for (2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one is CC[C@H](C)[C@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1.

What is the InChIKey of (2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one?

The InChIKey is QGQJNXQVPVENJB-LPHOPBHVSA-N. The full InChI is InChI=1S/C25H33F2N9O2/c1-3-16(2)19(28)22(37)33-8-10-34(11-9-33)23-30-24(35-12-14-38-15-13-35)32-25(31-23)36-18-7-5-4-6-17(18)29-21(36)20(26)27/h4-7,16,19-20H,3,8-15,28H2,1-2H3/t16-,19-/m0/s1.

What are the key properties of (2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one?

(2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one has a molecular weight of 529.60 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-amino-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methylpentan-1-one is sourced from PubChem (CID 71526880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).