[(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

C24H23ClF2N4O6S2 — CID 152588188

IUPAC[(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
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@H]3OCCc4cc(F)c(F)cc43)c(Cl)s2)C[C@@H]1O
InChIInChI=1S/C24H23ClF2N4O6S2/c1-28-39(34,35)37-19-6-12(5-18(19)32)31-24-15(9-29-10-30-24)21(33)20-8-14(23(25)38-20)22-13-7-17(27)16(26)4-11(13)2-3-36-22/h4,7-10,12,18-19,22,28,32H,2-3,5-6H2,1H3,(H,29,30,31)/t12-,18+,19-,22+/m1/s1
InChIKeyYUWYYZBTYWTWHC-IMOPPNOFSA-N
MW601.05 g/mol
LogP3.15
Rot. Bonds8

About [(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

[(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 (PubChem CID 152588188) has the molecular formula C24H23ClF2N4O6S2 and a molecular weight of 601.05 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID152588188
Molecular FormulaC24H23ClF2N4O6S2
Molecular Weight601.05 g/mol
Exact Mass600.07
IUPAC Name[(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
SMILESCNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@H]3OCCc4cc(F)c(F)cc43)c(Cl)s2)C[C@@H]1O
InChIInChI=1S/C24H23ClF2N4O6S2/c1-28-39(34,35)37-19-6-12(5-18(19)32)31-24-15(9-29-10-30-24)21(33)20-8-14(23(25)38-20)22-13-7-17(27)16(26)4-11(13)2-3-36-22/h4,7-10,12,18-19,22,28,32H,2-3,5-6H2,1H3,(H,29,30,31)/t12-,18+,19-,22+/m1/s1
InChIKeyYUWYYZBTYWTWHC-IMOPPNOFSA-N
XLogP3.15
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.05
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Related Compounds

[(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
[(1R,2S,4R)-4-[[5-[4-[(1R)-7-fluoro-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151236426
[(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
[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
[(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-[(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-[4-[(1R)-7-bromo-3,4-dihydro-1H-isochromen-1-yl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151334664
[(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
[(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
[(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)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 151190998
[(1R,2S,4R)-4-[[5-[4-(7-chloroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 172728784

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@H]3OCCc4cc(F)c(F)cc43)c(Cl)s2)C[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is YUWYYZBTYWTWHC-IMOPPNOFSA-N. The full InChI is InChI=1S/C24H23ClF2N4O6S2/c1-28-39(34,35)37-19-6-12(5-18(19)32)31-24-15(9-29-10-30-24)21(33)20-8-14(23(25)38-20)22-13-7-17(27)16(26)4-11(13)2-3-36-22/h4,7-10,12,18-19,22,28,32H,2-3,5-6H2,1H3,(H,29,30,31)/t12-,18+,19-,22+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 601.05 g/mol, XLogP of 3.15, 8 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-[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 is sourced from PubChem (CID 152588188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).