[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate

C22H22Cl2N4O6S2 — CID 172809229

IUPAC[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@@H](O)c3cccc(Cl)c3)c(Cl)s2)C[C@@H]1O
InChIInChI=1S/C22H22Cl2N4O6S2/c1-25-36(32,33)34-17-7-13(6-16(17)29)28-22-15(9-26-10-27-22)20(31)18-8-14(21(24)35-18)19(30)11-3-2-4-12(23)5-11/h2-5,8-10,13,16-17,19,25,29-30H,6-7H2,1H3,(H,26,27,28)/t13-,16+,17-,19+/m1/s1
InChIKeyRXYRKPUEHSNUTH-TWILYEHCSA-N
MW573.48 g/mol
LogP2.94
Rot. Bonds9

About [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate

[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (PubChem CID 172809229) has the molecular formula C22H22Cl2N4O6S2 and a molecular weight of 573.48 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
PubChem CID172809229
Molecular FormulaC22H22Cl2N4O6S2
Molecular Weight573.48 g/mol
Exact Mass572.04
IUPAC Name[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@@H](O)c3cccc(Cl)c3)c(Cl)s2)C[C@@H]1O
InChIInChI=1S/C22H22Cl2N4O6S2/c1-25-36(32,33)34-17-7-13(6-16(17)29)28-22-15(9-26-10-27-22)20(31)18-8-14(21(24)35-18)19(30)11-3-2-4-12(23)5-11/h2-5,8-10,13,16-17,19,25,29-30H,6-7H2,1H3,(H,26,27,28)/t13-,16+,17-,19+/m1/s1
InChIKeyRXYRKPUEHSNUTH-TWILYEHCSA-N
XLogP2.94
TPSA150.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.48
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

[(1R,2S,4R)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl methanesulfonate
CID 155129095
[(1R,2S,4R)-4-[[5-[4-[(R)-(3-chlorophenyl)-(dimethylamino)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151386372
[(1S,2S,4S)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-methylcyclopentyl]methyl sulfamate
CID 118654224
[(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118629006
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1R)-1,2,3,4-tetrahydroisoquinolin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151496735
[(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 172728784
[4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 154404451
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-6,7-difluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 152588188
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]-(3-chlorophenyl)methanone;[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]-(3-chlorophenyl)methanone;deuterioethane;dioxomanganese;ethanol;methane
CID 160765485
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-hydroxy-(2-methoxyphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628858
[(1R,2S,4R)-4-[[5-[4-[(1S)-5-chloro-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151769579
[(1R,2S,4R)-4-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151898676

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (CID 172809229) is [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@@H](O)c3cccc(Cl)c3)c(Cl)s2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
The InChIKey is RXYRKPUEHSNUTH-TWILYEHCSA-N. The full InChI is InChI=1S/C22H22Cl2N4O6S2/c1-25-36(32,33)34-17-7-13(6-16(17)29)28-22-15(9-26-10-27-22)20(31)18-8-14(21(24)35-18)19(30)11-3-2-4-12(23)5-11/h2-5,8-10,13,16-17,19,25,29-30H,6-7H2,1H3,(H,26,27,28)/t13-,16+,17-,19+/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate has a molecular weight of 573.48 g/mol, XLogP of 2.94, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is sourced from PubChem (CID 172809229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).