[(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid

C30H40Cl2N4O6S3Si — CID 174058111

IUPAC[(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid
SMILESCC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(S(=O)c3cccc(Cl)c3)c(Cl)s2)C[C@@H]1CNS(=O)(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C30H40Cl2N4O6S3Si/c1-17(2)46(18(3)4,19(5)6)42-25-12-22(10-20(25)14-35-45(39,40)41)36-30-24(15-33-16-34-30)28(37)26-13-27(29(32)43-26)44(38)23-9-7-8-21(31)11-23/h7-9,11,13,15-20,22,25,35H,10,12,14H2,1-6H3,(H,33,34,36)(H,39,40,41)/t20-,22-,25+,44?/m1/s1
InChIKeyCZIJVZNHHIPZNJ-ZUGGQTEGSA-N
MW747.87 g/mol
LogP7.39
Rot. Bonds14

About [(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid

[(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid (PubChem CID 174058111) has the molecular formula C30H40Cl2N4O6S3Si and a molecular weight of 747.87 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid
PubChem CID174058111
Molecular FormulaC30H40Cl2N4O6S3Si
Molecular Weight747.87 g/mol
Exact Mass746.13
IUPAC Name[(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid
SMILESCC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(S(=O)c3cccc(Cl)c3)c(Cl)s2)C[C@@H]1CNS(=O)(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C30H40Cl2N4O6S3Si/c1-17(2)46(18(3)4,19(5)6)42-25-12-22(10-20(25)14-35-45(39,40)41)36-30-24(15-33-16-34-30)28(37)26-13-27(29(32)43-26)44(38)23-9-7-8-21(31)11-23/h7-9,11,13,15-20,22,25,35H,10,12,14H2,1-6H3,(H,33,34,36)(H,39,40,41)/t20-,22-,25+,44?/m1/s1
InChIKeyCZIJVZNHHIPZNJ-ZUGGQTEGSA-N
XLogP7.39
TPSA147.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.87
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid with MolForge

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Related Compounds

[(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-(3-chlorophenyl)sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118647693
N-[(R)-[5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
CID 140937200
[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
[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 154404460
[(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid
CID 175360375
[(1R,2S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methylsulfamic acid
CID 175154218
[(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-[2-[4-[(1R)-1-(3-chlorophenyl)-1-hydroxyethyl]-5-methylthiophen-2-yl]acetyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methyl sulfamate
CID 155616930
[(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)-2-hydroxy-4-[[5-[5-methyl-4-[(S)-[3-(trifluoromethyl)phenyl]sulfinyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 118647782
[4-[(1R)-1-(3-bromophenyl)-1-trimethylsilyloxyethyl]thiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 154404508
[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 154404470

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid?
The IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid (CID 174058111) is [(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid is CC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc(S(=O)c3cccc(Cl)c3)c(Cl)s2)C[C@@H]1CNS(=O)(=O)O)(C(C)C)C(C)C.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid?
The InChIKey is CZIJVZNHHIPZNJ-ZUGGQTEGSA-N. The full InChI is InChI=1S/C30H40Cl2N4O6S3Si/c1-17(2)46(18(3)4,19(5)6)42-25-12-22(10-20(25)14-35-45(39,40)41)36-30-24(15-33-16-34-30)28(37)26-13-27(29(32)43-26)44(38)23-9-7-8-21(31)11-23/h7-9,11,13,15-20,22,25,35H,10,12,14H2,1-6H3,(H,33,34,36)(H,39,40,41)/t20-,22-,25+,44?/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid?
[(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid has a molecular weight of 747.87 g/mol, XLogP of 7.39, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid is sourced from PubChem (CID 174058111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).