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

C23H26F3N5O3S — CID 150358553

IUPACbenzyl 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
SMILESCNc1nc(N(C)[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C[C@@H]2O)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C23H26F3N5O3S/c1-27-21-29-19(16-10-15(11-23(24,25)26)35-20(16)30-21)31(2)17-8-14(9-18(17)32)28-22(33)34-12-13-6-4-3-5-7-13/h3-7,10,14,17-18,32H,8-9,11-12H2,1-2H3,(H,28,33)(H,27,29,30)/t14-,17+,18+/m1/s1
InChIKeyGVFXSNUGTCSMKQ-JLSDUUJJSA-N
MW509.55 g/mol
LogP4.09
Rot. Bonds7

About 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

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 (PubChem CID 150358553) has the molecular formula C23H26F3N5O3S and a molecular weight of 509.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID150358553
Molecular FormulaC23H26F3N5O3S
Molecular Weight509.55 g/mol
Exact Mass509.17
IUPAC Namebenzyl 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
SMILESCNc1nc(N(C)[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C[C@@H]2O)c2cc(CC(F)(F)F)sc2n1
InChIInChI=1S/C23H26F3N5O3S/c1-27-21-29-19(16-10-15(11-23(24,25)26)35-20(16)30-21)31(2)17-8-14(9-18(17)32)28-22(33)34-12-13-6-4-3-5-7-13/h3-7,10,14,17-18,32H,8-9,11-12H2,1-2H3,(H,28,33)(H,27,29,30)/t14-,17+,18+/m1/s1
InChIKeyGVFXSNUGTCSMKQ-JLSDUUJJSA-N
XLogP4.09
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.55
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
(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
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-[(1R,3S,4S)-3-hydroxy-4-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-(phenylmethoxycarbonylamino)cyclopentyl]-N-methylcarbamate
CID 158931649
benzyl N-[3-[(2-methyl-1,3-thiazol-5-yl)methylamino]cyclobutyl]carbamate
CID 103393285
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-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256
4-(2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)-N-methyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-2-amine
CID 138497714

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1nc(N(C)[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C[C@@H]2O)c2cc(CC(F)(F)F)sc2n1.
What is the InChIKey of 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?
The InChIKey is GVFXSNUGTCSMKQ-JLSDUUJJSA-N. The full InChI is InChI=1S/C23H26F3N5O3S/c1-27-21-29-19(16-10-15(11-23(24,25)26)35-20(16)30-21)31(2)17-8-14(9-18(17)32)28-22(33)34-12-13-6-4-3-5-7-13/h3-7,10,14,17-18,32H,8-9,11-12H2,1-2H3,(H,28,33)(H,27,29,30)/t14-,17+,18+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 509.55 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 150358553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).