N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide

C28H31F3N6O4S — CID 58286680

About N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide

N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide (PubChem CID 58286680) has the molecular formula C28H31F3N6O4S and a molecular weight of 604.66 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
• PubChem CID: 58286680
• Molecular Formula: C28H31F3N6O4S
• Molecular Weight: 604.66 g/mol
• Exact Mass: 604.21
• IUPAC Name: N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
• SMILES: COc1cc(N2CCNCC2=O)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2Cc3ccccc3[C@H]2N(C)S(C)(=O)=O)n1
• InChI: InChI=1S/C28H31F3N6O4S/c1-36(42(3,39)40)26-18(12-17-6-4-5-7-20(17)26)13-23-21(28(29,30)31)15-33-27(35-23)34-22-9-8-19(14-24(22)41-2)37-11-10-32-16-25(37)38/h4-9,14-15,18,26,32H,10-13,16H2,1-3H3,(H,33,34,35)/t18-,26-/m0/s1
• InChIKey: FZLVFEUXLGFIMM-QYBDOPJKSA-N
• XLogP: 3.53
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.66
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide (CID 58286680) is N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide is COc1cc(N2CCNCC2=O)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2Cc3ccccc3[C@H]2N(C)S(C)(=O)=O)n1.

What is the InChIKey of N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide?

The InChIKey is FZLVFEUXLGFIMM-QYBDOPJKSA-N. The full InChI is InChI=1S/C28H31F3N6O4S/c1-36(42(3,39)40)26-18(12-17-6-4-5-7-20(17)26)13-23-21(28(29,30)31)15-33-27(35-23)34-22-9-8-19(14-24(22)41-2)37-11-10-32-16-25(37)38/h4-9,14-15,18,26,32H,10-13,16H2,1-3H3,(H,33,34,35)/t18-,26-/m0/s1.

What are the key properties of N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide?

N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide has a molecular weight of 604.66 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 58286680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).