(2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide

C20H27F3N6O3S — CID 58809687

IUPAC(2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(S(=O)(=O)CC(F)(F)F)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C20H27F3N6O3S/c1-13(2)17(18(24)30)27-19-14-5-3-4-6-15(14)25-16(26-19)11-28-7-9-29(10-8-28)33(31,32)12-20(21,22)23/h3-6,13,17H,7-12H2,1-2H3,(H2,24,30)(H,25,26,27)/t17-/m0/s1
InChIKeyBUDYYADHLOWFAX-KRWDZBQOSA-N
MW488.54 g/mol
LogP1.56
Rot. Bonds8

About (2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide

(2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (PubChem CID 58809687) has the molecular formula C20H27F3N6O3S and a molecular weight of 488.54 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
PubChem CID58809687
Molecular FormulaC20H27F3N6O3S
Molecular Weight488.54 g/mol
Exact Mass488.18
IUPAC Name(2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(S(=O)(=O)CC(F)(F)F)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C20H27F3N6O3S/c1-13(2)17(18(24)30)27-19-14-5-3-4-6-15(14)25-16(26-19)11-28-7-9-29(10-8-28)33(31,32)12-20(21,22)23/h3-6,13,17H,7-12H2,1-2H3,(H2,24,30)(H,25,26,27)/t17-/m0/s1
InChIKeyBUDYYADHLOWFAX-KRWDZBQOSA-N
XLogP1.56
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (CID 58809687) is (2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is CC(C)[C@H](Nc1nc(CN2CCN(S(=O)(=O)CC(F)(F)F)CC2)nc2ccccc12)C(N)=O.
What is the InChIKey of (2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The InChIKey is BUDYYADHLOWFAX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27F3N6O3S/c1-13(2)17(18(24)30)27-19-14-5-3-4-6-15(14)25-16(26-19)11-28-7-9-29(10-8-28)33(31,32)12-20(21,22)23/h3-6,13,17H,7-12H2,1-2H3,(H2,24,30)(H,25,26,27)/t17-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
(2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide has a molecular weight of 488.54 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is sourced from PubChem (CID 58809687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).