tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate

C19H26F3N5O2S — CID 164579629

IUPACtert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate
SMILESC[C@@H](CN1CCN(C(=O)OC(C)(C)C)CC1)Nc1ncnc2c(C(F)(F)F)csc12
InChIInChI=1S/C19H26F3N5O2S/c1-12(9-26-5-7-27(8-6-26)17(28)29-18(2,3)4)25-16-15-14(23-11-24-16)13(10-30-15)19(20,21)22/h10-12H,5-9H2,1-4H3,(H,23,24,25)/t12-/m0/s1
InChIKeyBNSPIZHYJXPCAN-LBPRGKRZSA-N
MW445.51 g/mol
LogP4.06
Rot. Bonds4

About tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate (PubChem CID 164579629) has the molecular formula C19H26F3N5O2S and a molecular weight of 445.51 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate
PubChem CID164579629
Molecular FormulaC19H26F3N5O2S
Molecular Weight445.51 g/mol
Exact Mass445.18
IUPAC Nametert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate
SMILESC[C@@H](CN1CCN(C(=O)OC(C)(C)C)CC1)Nc1ncnc2c(C(F)(F)F)csc12
InChIInChI=1S/C19H26F3N5O2S/c1-12(9-26-5-7-27(8-6-26)17(28)29-18(2,3)4)25-16-15-14(23-11-24-16)13(10-30-15)19(20,21)22/h10-12H,5-9H2,1-4H3,(H,23,24,25)/t12-/m0/s1
InChIKeyBNSPIZHYJXPCAN-LBPRGKRZSA-N
XLogP4.06
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate
CID 174240534
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CID 170352873
5-[4-[(2S)-2-[(7-methylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 174155204
tert-butyl 4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
CID 171701266
tert-butyl 4-(2-aminopropyl)piperazine-1-carboxylate
CID 53350324
butyl 4-[(2S)-2-[(2,7-dimethylthieno[3,2-d]pyrimidin-4-yl)amino]propyl]piperazine-1-carboxylate
CID 175794607
tert-butyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43251933
tert-butyl 4-[(2S)-3-methoxy-2-methyl-3-oxopropyl]piperazine-1-carboxylate
CID 25418682
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027
tert-butyl 4-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171998106
tert-butyl 4-[2-methyl-4-(methylamino)butyl]piperazine-1-carboxylate
CID 166459047
tert-butyl 4-[(2S)-2-hydroxybutyl]piperazine-1-carboxylate
CID 124576249

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate (CID 164579629) is tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate is C[C@@H](CN1CCN(C(=O)OC(C)(C)C)CC1)Nc1ncnc2c(C(F)(F)F)csc12.
What is the InChIKey of tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate?
The InChIKey is BNSPIZHYJXPCAN-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H26F3N5O2S/c1-12(9-26-5-7-27(8-6-26)17(28)29-18(2,3)4)25-16-15-14(23-11-24-16)13(10-30-15)19(20,21)22/h10-12H,5-9H2,1-4H3,(H,23,24,25)/t12-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 445.51 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-2-[[7-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 164579629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).