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

C33H43ClF6N8O2S2 — CID 158892259

IUPACtert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-(piperidin-4-ylmethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)OC(=O)N1CCC(CN)CC1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.FC(F)(F)Cc1cc2c(NCC3CCNCC3)ncnc2s1
InChIInChI=1S/C14H17F3N4S.C11H22N2O2.C8H4ClF3N2S/c15-14(16,17)6-10-5-11-12(20-8-21-13(11)22-10)19-7-9-1-3-18-4-2-9;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h5,8-9,18H,1-4,6-7H2,(H,19,20,21);9H,4-8,12H2,1-3H3;1,3H,2H2
InChIKeyJEJPXWAJVUFQBY-UHFFFAOYSA-N
MW797.34 g/mol
LogP8.25
Rot. Bonds6

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

tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-(piperidin-4-ylmethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 158892259) has the molecular formula C33H43ClF6N8O2S2 and a molecular weight of 797.34 g/mol. Its IUPAC name is tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-(piperidin-4-ylmethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Nametert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-(piperidin-4-ylmethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID158892259
Molecular FormulaC33H43ClF6N8O2S2
Molecular Weight797.34 g/mol
Exact Mass796.25
IUPAC Nametert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-(piperidin-4-ylmethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCC(C)(C)OC(=O)N1CCC(CN)CC1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.FC(F)(F)Cc1cc2c(NCC3CCNCC3)ncnc2s1
InChIInChI=1S/C14H17F3N4S.C11H22N2O2.C8H4ClF3N2S/c15-14(16,17)6-10-5-11-12(20-8-21-13(11)22-10)19-7-9-1-3-18-4-2-9;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h5,8-9,18H,1-4,6-7H2,(H,19,20,21);9H,4-8,12H2,1-3H3;1,3H,2H2
InChIKeyJEJPXWAJVUFQBY-UHFFFAOYSA-N
XLogP8.25
TPSA131.18 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.34
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

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Related Compounds

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-[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
N-(1-Boc-4-piperidyl)-2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 124120109
Tert-butyl 8-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 129286115
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 9-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,9-diazaspiro[4.5]decane-2-carboxylate
CID 134352892
tert-butyl 2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 134364707
tert-butyl (3aR,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 134364708
tert-butyl 4-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-4-hydroxypiperidine-1-carboxylate
CID 134364768
tert-butyl N-[5-[[(3aS,7aS)-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]pyridin-2-yl]carbamate
CID 134364880

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-(piperidin-4-ylmethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-(piperidin-4-ylmethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 158892259) is tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-(piperidin-4-ylmethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-(piperidin-4-ylmethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-(piperidin-4-ylmethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1CCC(CN)CC1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.FC(F)(F)Cc1cc2c(NCC3CCNCC3)ncnc2s1.
What is the InChIKey of tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-(piperidin-4-ylmethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is JEJPXWAJVUFQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4S.C11H22N2O2.C8H4ClF3N2S/c15-14(16,17)6-10-5-11-12(20-8-21-13(11)22-10)19-7-9-1-3-18-4-2-9;1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h5,8-9,18H,1-4,6-7H2,(H,19,20,21);9H,4-8,12H2,1-3H3;1,3H,2H2.
What are the key properties of tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-(piperidin-4-ylmethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine?
tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-(piperidin-4-ylmethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 797.34 g/mol, XLogP of 8.25, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-(piperidin-4-ylmethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158892259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).