(2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide

C29H34F3N7O4S — CID 58809477

About (2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide

(2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (PubChem CID 58809477) has the molecular formula C29H34F3N7O4S and a molecular weight of 633.70 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.

Molecular Properties

• Compound Name: (2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
• PubChem CID: 58809477
• Molecular Formula: C29H34F3N7O4S
• Molecular Weight: 633.70 g/mol
• Exact Mass: 633.23
• IUPAC Name: (2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
• SMILES: CC(C)[C@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)CC2)nc2ccccc12)C(N)=O
• InChI: InChI=1S/C29H34F3N7O4S/c1-18(2)25(26(33)40)36-27-22-5-3-4-6-23(22)34-24(35-27)17-37-11-13-39(14-12-37)44(42,43)21-8-7-19-9-10-38(16-20(19)15-21)28(41)29(30,31)32/h3-8,15,18,25H,9-14,16-17H2,1-2H3,(H2,33,40)(H,34,35,36)/t25-/m0/s1
• InChIKey: YFTZQVSCBMQBNS-VWLOTQADSA-N
• XLogP: 2.51
• TPSA: 141.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.70
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?

The IUPAC name of (2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (CID 58809477) is (2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.

What is the SMILES notation for (2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?

The canonical SMILES for (2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is CC(C)[C@H](Nc1nc(CN2CCN(S(=O)(=O)c3ccc4c(c3)CN(C(=O)C(F)(F)F)CC4)CC2)nc2ccccc12)C(N)=O.

What is the InChIKey of (2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?

The InChIKey is YFTZQVSCBMQBNS-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34F3N7O4S/c1-18(2)25(26(33)40)36-27-22-5-3-4-6-23(22)34-24(35-27)17-37-11-13-39(14-12-37)44(42,43)21-8-7-19-9-10-38(16-20(19)15-21)28(41)29(30,31)32/h3-8,15,18,25H,9-14,16-17H2,1-2H3,(H2,33,40)(H,34,35,36)/t25-/m0/s1.

What are the key properties of (2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?

(2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide has a molecular weight of 633.70 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-methyl-2-[[2-[[4-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfonyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is sourced from PubChem (CID 58809477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).