[(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol

C75H91Cl4N13O14S5 — CID 159229244

IUPAC[(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol
SMILESCC(=O)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](C)C2)sc1Cl.CC(=O)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)sc1Cl.CCO.CC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(C)=O)c(Cl)s2)C[C@@H]1C.CC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(C)O)c(Cl)s2)C[C@@H]1C
InChIInChI=1S/C19H24ClN3O2S.C19H22ClN3O2S.C18H20ClN3O3S.C17H19ClN4O6S2.C2H6O/c2*1-4-12-6-13(5-10(12)2)23-19-15(8-21-9-22-19)17(25)16-7-14(11(3)24)18(20)26-16;1-9-3-12(4-11(9)7-23)22-18-14(6-20-8-21-18)16(25)15-5-13(10(2)24)17(19)26-15;1-8(23)11-4-14(29-16(11)18)15(25)12-5-20-7-21-17(12)22-10-2-9(13(24)3-10)6-28-30(19,26)27;1-2-3/h7-13,24H,4-6H2,1-3H3,(H,21,22,23);7-10,12-13H,4-6H2,1-3H3,(H,21,22,23);5-6,8-9,11-12,23H,3-4,7H2,1-2H3,(H,20,21,22);4-5,7,9-10,13,24H,2-3,6H2,1H3,(H2,19,26,27)(H,20,21,22);3H,2H2,1H3/t10-,11?,12-,13-;10-,12-,13-;9-,11+,12-;9-,10-,13+;/m0001./s1
InChIKeyKSRKGZQLXGMEOE-RNWKJELJSA-N
MW1700.78 g/mol
LogP14.41
Rot. Bonds26

About [(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol

[(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol (PubChem CID 159229244) has the molecular formula C75H91Cl4N13O14S5 and a molecular weight of 1700.78 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol
PubChem CID159229244
Molecular FormulaC75H91Cl4N13O14S5
Molecular Weight1700.78 g/mol
Exact Mass1697.42
IUPAC Name[(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol
SMILESCC(=O)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](C)C2)sc1Cl.CC(=O)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)sc1Cl.CCO.CC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(C)=O)c(Cl)s2)C[C@@H]1C.CC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(C)O)c(Cl)s2)C[C@@H]1C
InChIInChI=1S/C19H24ClN3O2S.C19H22ClN3O2S.C18H20ClN3O3S.C17H19ClN4O6S2.C2H6O/c2*1-4-12-6-13(5-10(12)2)23-19-15(8-21-9-22-19)17(25)16-7-14(11(3)24)18(20)26-16;1-9-3-12(4-11(9)7-23)22-18-14(6-20-8-21-18)16(25)15-5-13(10(2)24)17(19)26-15;1-8(23)11-4-14(29-16(11)18)15(25)12-5-20-7-21-17(12)22-10-2-9(13(24)3-10)6-28-30(19,26)27;1-2-3/h7-13,24H,4-6H2,1-3H3,(H,21,22,23);7-10,12-13H,4-6H2,1-3H3,(H,21,22,23);5-6,8-9,11-12,23H,3-4,7H2,1-2H3,(H,20,21,22);4-5,7,9-10,13,24H,2-3,6H2,1H3,(H2,19,26,27)(H,20,21,22);3H,2H2,1H3/t10-,11?,12-,13-;10-,12-,13-;9-,11+,12-;9-,10-,13+;/m0001./s1
InChIKeyKSRKGZQLXGMEOE-RNWKJELJSA-N
XLogP14.41
TPSA421.04 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001700.78
LogP ≤ 514.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Analyze [(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol?
The IUPAC name of [(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol (CID 159229244) is [(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol?
The canonical SMILES for [(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol is CC(=O)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](CO)[C@@H](C)C2)sc1Cl.CC(=O)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)sc1Cl.CCO.CC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(C)=O)c(Cl)s2)C[C@@H]1C.CC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(C)O)c(Cl)s2)C[C@@H]1C.
What is the InChIKey of [(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol?
The InChIKey is KSRKGZQLXGMEOE-RNWKJELJSA-N. The full InChI is InChI=1S/C19H24ClN3O2S.C19H22ClN3O2S.C18H20ClN3O3S.C17H19ClN4O6S2.C2H6O/c2*1-4-12-6-13(5-10(12)2)23-19-15(8-21-9-22-19)17(25)16-7-14(11(3)24)18(20)26-16;1-9-3-12(4-11(9)7-23)22-18-14(6-20-8-21-18)16(25)15-5-13(10(2)24)17(19)26-15;1-8(23)11-4-14(29-16(11)18)15(25)12-5-20-7-21-17(12)22-10-2-9(13(24)3-10)6-28-30(19,26)27;1-2-3/h7-13,24H,4-6H2,1-3H3,(H,21,22,23);7-10,12-13H,4-6H2,1-3H3,(H,21,22,23);5-6,8-9,11-12,23H,3-4,7H2,1-2H3,(H,20,21,22);4-5,7,9-10,13,24H,2-3,6H2,1H3,(H2,19,26,27)(H,20,21,22);3H,2H2,1H3/t10-,11?,12-,13-;10-,12-,13-;9-,11+,12-;9-,10-,13+;/m0001./s1.
What are the key properties of [(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol?
[(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol has a molecular weight of 1700.78 g/mol, XLogP of 14.41, 26 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;[5-chloro-4-(1-hydroxyethyl)thiophen-2-yl]-[4-[[(1S,3S,4S)-3-ethyl-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone;ethanol is sourced from PubChem (CID 159229244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).