benzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate

C22H22ClF3N4O3S — CID 146670029

IUPACbenzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate
SMILESCN(c1nc(Cl)nc2sc(CC(F)(F)F)cc12)[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C22H22ClF3N4O3S/c1-30(18-15-9-14(10-22(24,25)26)34-19(15)29-20(23)28-18)16-7-13(8-17(16)31)27-21(32)33-11-12-5-3-2-4-6-12/h2-6,9,13,16-17,31H,7-8,10-11H2,1H3,(H,27,32)/t13-,16+,17-/m1/s1
InChIKeyQBDSVZJKVALBCU-XOKHGSTOSA-N
MW514.96 g/mol
LogP4.70
Rot. Bonds6

About benzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate

benzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate (PubChem CID 146670029) has the molecular formula C22H22ClF3N4O3S and a molecular weight of 514.96 g/mol. Its IUPAC name is benzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate
PubChem CID146670029
Molecular FormulaC22H22ClF3N4O3S
Molecular Weight514.96 g/mol
Exact Mass514.11
IUPAC Namebenzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate
SMILESCN(c1nc(Cl)nc2sc(CC(F)(F)F)cc12)[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C22H22ClF3N4O3S/c1-30(18-15-9-14(10-22(24,25)26)34-19(15)29-20(23)28-18)16-7-13(8-17(16)31)27-21(32)33-11-12-5-3-2-4-6-12/h2-6,9,13,16-17,31H,7-8,10-11H2,1H3,(H,27,32)/t13-,16+,17-/m1/s1
InChIKeyQBDSVZJKVALBCU-XOKHGSTOSA-N
XLogP4.70
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.96
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate with MolForge

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Related Compounds

benzyl N-[(1R,3S,4S)-3-hydroxy-4-[methyl-[2-(methylamino)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate
CID 150358553
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
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclobutyl]carbamate
CID 103393285
benzyl N-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate
CID 158931649
methyl-[3-(phenylmethoxycarbonylamino)cyclobutyl]carbamic acid
CID 156506450
2-[4-[[(1S,2R,4R)-4-amino-2-hydroxycyclopentyl]-methylamino]pyrimidin-5-yl]oxy-5-fluoro-N,N-di(propan-2-yl)benzamide;benzyl N-[(1R,3S,4R)-3-[[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate
CID 160647178
benzyl N-[3-[[4-(dimethylamino)phenyl]methylamino]cyclobutyl]carbamate
CID 103392905
benzyl N-[3-[(5-chlorothiophen-2-yl)methylamino]cyclobutyl]carbamate
CID 103393456
benzyl N-[3-[(6-chloro-2-pyridinyl)amino]cyclobutyl]carbamate
CID 103393660
benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate?
The IUPAC name of benzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate (CID 146670029) is benzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate.
What is the SMILES notation for benzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate?
The canonical SMILES for benzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate is CN(c1nc(Cl)nc2sc(CC(F)(F)F)cc12)[C@H]1C[C@@H](NC(=O)OCc2ccccc2)C[C@H]1O.
What is the InChIKey of benzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate?
The InChIKey is QBDSVZJKVALBCU-XOKHGSTOSA-N. The full InChI is InChI=1S/C22H22ClF3N4O3S/c1-30(18-15-9-14(10-22(24,25)26)34-19(15)29-20(23)28-18)16-7-13(8-17(16)31)27-21(32)33-11-12-5-3-2-4-6-12/h2-6,9,13,16-17,31H,7-8,10-11H2,1H3,(H,27,32)/t13-,16+,17-/m1/s1.
What are the key properties of benzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate?
benzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate has a molecular weight of 514.96 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,3S,4R)-3-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-4-hydroxycyclopentyl]carbamate is sourced from PubChem (CID 146670029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).