tert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

C31H39ClF6N8O2S2 — CID 162234173

IUPACtert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1
InChIInChI=1S/C13H15F3N4S.C10H20N2O2.C8H4ClF3N2S/c14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h5,7-8,17H,1-4,6H2,(H,18,19,20);8H,4-7,11H2,1-3H3;1,3H,2H2
InChIKeyZVVMRKZUPXZFFM-UHFFFAOYSA-N
MW769.28 g/mol
LogP7.75
Rot. Bonds4

About tert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine

tert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 162234173) has the molecular formula C31H39ClF6N8O2S2 and a molecular weight of 769.28 g/mol. Its IUPAC name is tert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Nametert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID162234173
Molecular FormulaC31H39ClF6N8O2S2
Molecular Weight769.28 g/mol
Exact Mass768.22
IUPAC Nametert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)OC(=O)N1CCC(N)CC1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1
InChIInChI=1S/C13H15F3N4S.C10H20N2O2.C8H4ClF3N2S/c14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h5,7-8,17H,1-4,6H2,(H,18,19,20);8H,4-7,11H2,1-3H3;1,3H,2H2
InChIKeyZVVMRKZUPXZFFM-UHFFFAOYSA-N
XLogP7.75
TPSA131.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.28
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

tert-butyl N-[(3S)-1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 58334327
tert-butyl N-[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]carbamate
CID 58334345
Tert-butyl 4-((6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-ylamino)methyl)piperidine-1-carboxylate
CID 90405262
tert-butyl N-[(3S,4S)-1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate
CID 90453333
tert-butyl N-[(3S,4S)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate
CID 90453334
tert-butyl N-[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate
CID 123195503
tert-butyl N-[1-benzyl-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate
CID 123677710
Tert-butyl 3,3-difluoro-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 124120015
Tert-butyl 4-[[2-cyano-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 124120101
N-(1-Boc-4-piperidyl)-2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 124120109
tert-butyl 5-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 134348772
tert-butyl 1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-4-carboxylate
CID 134364765

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of tert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 162234173) is tert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for tert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for tert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1CCC(N)CC1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.
What is the InChIKey of tert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ZVVMRKZUPXZFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4S.C10H20N2O2.C8H4ClF3N2S/c14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h5,7-8,17H,1-4,6H2,(H,18,19,20);8H,4-7,11H2,1-3H3;1,3H,2H2.
What are the key properties of tert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
tert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 769.28 g/mol, XLogP of 7.75, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-aminopiperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162234173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).