[(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C23H24ClN5O6S2 — CID 118654065

IUPAC[(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4cccnc43)c(Cl)s2)C[C@@H]1O
InChIInChI=1S/C23H24ClN5O6S2/c24-22-15(21-19-12(3-5-34-21)2-1-4-27-19)8-18(36-22)20(31)16-9-26-11-28-23(16)29-14-6-13(17(30)7-14)10-35-37(25,32)33/h1-2,4,8-9,11,13-14,17,21,30H,3,5-7,10H2,(H2,25,32,33)(H,26,28,29)/t13-,14-,17+,21?/m1/s1
InChIKeyGNIPKZOEEZNRIO-GFICLGNZSA-N
MW566.06 g/mol
LogP2.25
Rot. Bonds8

About [(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118654065) has the molecular formula C23H24ClN5O6S2 and a molecular weight of 566.06 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID118654065
Molecular FormulaC23H24ClN5O6S2
Molecular Weight566.06 g/mol
Exact Mass565.09
IUPAC Name[(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESNS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4cccnc43)c(Cl)s2)C[C@@H]1O
InChIInChI=1S/C23H24ClN5O6S2/c24-22-15(21-19-12(3-5-34-21)2-1-4-27-19)8-18(36-22)20(31)16-9-26-11-28-23(16)29-14-6-13(17(30)7-14)10-35-37(25,32)33/h1-2,4,8-9,11,13-14,17,21,30H,3,5-7,10H2,(H2,25,32,33)(H,26,28,29)/t13-,14-,17+,21?/m1/s1
InChIKeyGNIPKZOEEZNRIO-GFICLGNZSA-N
XLogP2.25
TPSA166.62 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.06
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate with MolForge

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Launch Full Analysis

Related Compounds

[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628955
[(1R,2S,4R)-4-[[5-[5-chloro-4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628745
[(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
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-2-methyl-1,3-dihydroisoindol-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628925
[(1R,2S,4R)-2-hydroxy-4-[[5-[5-methyl-4-[(1S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 118647734
[(1R,2S,4R)-4-[[5-[5-[(1R)-8-chloro-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628923
[(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628824
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628832
[(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
[(1R,3S)-3-[[5-[4-(3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991686
[4-[[5-[4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] (2S)-2-amino-3-methylbutanoate
CID 129225619
[5-chloro-4-[(1R)-7-chloro-3,4-dihydro-1H-isochromen-1-yl]thiophen-2-yl]-[4-[[(1R,3R,4R)-3-hydroxy-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 118647668

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118654065) is [(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C3OCCc4cccnc43)c(Cl)s2)C[C@@H]1O.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is GNIPKZOEEZNRIO-GFICLGNZSA-N. The full InChI is InChI=1S/C23H24ClN5O6S2/c24-22-15(21-19-12(3-5-34-21)2-1-4-27-19)8-18(36-22)20(31)16-9-26-11-28-23(16)29-14-6-13(17(30)7-14)10-35-37(25,32)33/h1-2,4,8-9,11,13-14,17,21,30H,3,5-7,10H2,(H2,25,32,33)(H,26,28,29)/t13-,14-,17+,21?/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 566.06 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-4-[[5-[5-chloro-4-(6,8-dihydro-5H-pyrano[3,4-b]pyridin-8-yl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118654065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).