[(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C21H22ClN5O5S2 — CID 153016503

IUPAC[(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3ccc(Cl)cn3)cs2)C[C@@H]1O
InChIInChI=1S/C21H22ClN5O5S2/c22-14-1-2-15(25-7-14)3-12-4-19(33-10-12)20(29)17-8-24-11-26-21(17)27-16-5-13(18(28)6-16)9-32-34(23,30)31/h1-2,4,7-8,10-11,13,16,18,28H,3,5-6,9H2,(H2,23,30,31)(H,24,26,27)/t13-,16-,18+/m1/s1
InChIKeyVBBWBAALJGZJSY-QBIMZIAESA-N
MW524.02 g/mol
LogP2.18
Rot. Bonds9

About [(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 153016503) has the molecular formula C21H22ClN5O5S2 and a molecular weight of 524.02 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID153016503
Molecular FormulaC21H22ClN5O5S2
Molecular Weight524.02 g/mol
Exact Mass523.08
IUPAC Name[(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3ccc(Cl)cn3)cs2)C[C@@H]1O
InChIInChI=1S/C21H22ClN5O5S2/c22-14-1-2-15(25-7-14)3-12-4-19(33-10-12)20(29)17-8-24-11-26-21(17)27-16-5-13(18(28)6-16)9-32-34(23,30)31/h1-2,4,7-8,10-11,13,16,18,28H,3,5-6,9H2,(H2,23,30,31)(H,24,26,27)/t13-,16-,18+/m1/s1
InChIKeyVBBWBAALJGZJSY-QBIMZIAESA-N
XLogP2.18
TPSA157.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.02
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate with MolForge

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Related Compounds

[(1R,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639030
[(1R,2S,4R)-4-[[5-[4-[(2-chlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118638947
[(1R,2S,4R)-4-[[5-[4-[(2,3-dichlorophenoxy)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639231
[(1R,2S,4R)-4-[[5-[4-[(1S)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628779
[(1R,2S,4R)-4-[[5-(4-acetylthiophene-2-carbonyl)pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639315
[(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628535
[(2S,4R)-4-[[5-[5-bromo-4-[(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 139354144
[(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628838
[(1R,2S,4R)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1S,2S,4S)-4-[[5-[4-[(3-bromophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-methylcyclopentyl]methyl sulfamate;[4-[(3-bromophenyl)methyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone;methane;sulfamoyl chloride
CID 162160467
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1R)-6-chloro-1,3-dihydro-2-benzofuran-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628932
[4-[[5-[5-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 166791540
[(1R,2S,4R)-4-[[5-[4-[(2R)-2-(3-chlorophenyl)oxan-2-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628973

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 153016503) is [(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(Cc3ccc(Cl)cn3)cs2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is VBBWBAALJGZJSY-QBIMZIAESA-N. The full InChI is InChI=1S/C21H22ClN5O5S2/c22-14-1-2-15(25-7-14)3-12-4-19(33-10-12)20(29)17-8-24-11-26-21(17)27-16-5-13(18(28)6-16)9-32-34(23,30)31/h1-2,4,7-8,10-11,13,16,18,28H,3,5-6,9H2,(H2,23,30,31)(H,24,26,27)/t13-,16-,18+/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 524.02 g/mol, XLogP of 2.18, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[4-[(5-chloro-2-pyridinyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 153016503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).