tert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate

C21H29F3N4O2S — CID 157333172

IUPACtert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate
SMILESCCc1nc(N(C)[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C21H29F3N4O2S/c1-6-16-26-17(15-10-14(11-21(22,23)24)31-18(15)27-16)28(5)13-8-7-12(9-13)25-19(29)30-20(2,3)4/h10,12-13H,6-9,11H2,1-5H3,(H,25,29)/t12-,13+/m0/s1
InChIKeyDUURUZHWQRSIST-QWHCGFSZSA-N
MW458.55 g/mol
LogP5.24
Rot. Bonds5

About tert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate

tert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate (PubChem CID 157333172) has the molecular formula C21H29F3N4O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate
PubChem CID157333172
Molecular FormulaC21H29F3N4O2S
Molecular Weight458.55 g/mol
Exact Mass458.20
IUPAC Nametert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate
SMILESCCc1nc(N(C)[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C21H29F3N4O2S/c1-6-16-26-17(15-10-14(11-21(22,23)24)31-18(15)27-16)28(5)13-8-7-12(9-13)25-19(29)30-20(2,3)4/h10,12-13H,6-9,11H2,1-5H3,(H,25,29)/t12-,13+/m0/s1
InChIKeyDUURUZHWQRSIST-QWHCGFSZSA-N
XLogP5.24
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S,3R)-3-[(6-cyclopropylthieno[2,3-d]pyrimidin-4-yl)-methylamino]cyclopentyl]carbamate
CID 151169914
cis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
CID 157022343
tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate
CID 147998157
(1R,2S,4R)-2-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-(methylamino)cyclopentan-1-ol
CID 146669572
N-(3-aminopropyl)-4-[[[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]amino]methyl]benzamide
CID 146636271
[(1S,3R)-3-[methyl-[6-(oxetan-3-yl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamic acid
CID 146636372
tert-butyl N-[4-[(2-ethyl-1,3-thiazol-5-yl)methylamino]cyclohexyl]carbamate
CID 103741068
[(1R,3R,4S)-3-hydroxy-4-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]-(2-hydroxypropyl)carbamic acid
CID 146636365
tert-butyl N-[(1R,4S)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263188
tert-butyl N-[(1R,3R)-3-hydroxy-4-methylcyclohexyl]carbamate
CID 118263190
tert-butyl N-[(3R)-3-(2,2,2-trifluoroethylamino)cyclopentyl]carbamate;molecular hydrogen
CID 158239331
tert-butyl N-[1-(2-ethylthieno[2,3-b]thiophene-5-carbonyl)piperidin-4-yl]carbamate
CID 91950503

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate (CID 157333172) is tert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate is CCc1nc(N(C)[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)C2)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate?
The InChIKey is DUURUZHWQRSIST-QWHCGFSZSA-N. The full InChI is InChI=1S/C21H29F3N4O2S/c1-6-16-26-17(15-10-14(11-21(22,23)24)31-18(15)27-16)28(5)13-8-7-12(9-13)25-19(29)30-20(2,3)4/h10,12-13H,6-9,11H2,1-5H3,(H,25,29)/t12-,13+/m0/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate?
tert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate has a molecular weight of 458.55 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate is sourced from PubChem (CID 157333172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).