[(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C25H25ClF2N4O6S2 — CID 118647918

IUPAC[(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@H]1OCC(F)(F)c2ccc(Cl)cc21
InChIInChI=1S/C25H25ClF2N4O6S2/c1-12-16(23-17-5-14(26)2-3-19(17)25(27,28)10-37-23)7-21(39-12)22(34)18-8-30-11-31-24(18)32-15-4-13(20(33)6-15)9-38-40(29,35)36/h2-3,5,7-8,11,13,15,20,23,33H,4,6,9-10H2,1H3,(H2,29,35,36)(H,30,31,32)/t13-,15-,20+,23-/m1/s1
InChIKeyFBEUALYMBOBMCX-WUJNXBBQSA-N
MW615.08 g/mol
LogP3.71
Rot. Bonds8

About [(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118647918) has the molecular formula C25H25ClF2N4O6S2 and a molecular weight of 615.08 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID118647918
Molecular FormulaC25H25ClF2N4O6S2
Molecular Weight615.08 g/mol
Exact Mass614.09
IUPAC Name[(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
SMILESCc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@H]1OCC(F)(F)c2ccc(Cl)cc21
InChIInChI=1S/C25H25ClF2N4O6S2/c1-12-16(23-17-5-14(26)2-3-19(17)25(27,28)10-37-23)7-21(39-12)22(34)18-8-30-11-31-24(18)32-15-4-13(20(33)6-15)9-38-40(29,35)36/h2-3,5,7-8,11,13,15,20,23,33H,4,6,9-10H2,1H3,(H2,29,35,36)(H,30,31,32)/t13-,15-,20+,23-/m1/s1
InChIKeyFBEUALYMBOBMCX-WUJNXBBQSA-N
XLogP3.71
TPSA153.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.08
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate with MolForge

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Related Compounds

[(1R,2S,4R)-4-[[5-[4-(6-chloro-1,3-dihydro-2-benzothiophen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118639360
[(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-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)-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
[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
[(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-[4-[(1R)-7-bromo-1,2,3,4-tetrahydroisoquinolin-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118647825
[(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
[(1S,2R,4R)-4-[[5-[4-(7-chloro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-(sulfamoyloxymethyl)cyclopentyl] 2-(4-phosphonooxyphenyl)acetate
CID 118639124
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118647918) is [(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is Cc1sc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@H]1OCC(F)(F)c2ccc(Cl)cc21.
What is the InChIKey of [(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is FBEUALYMBOBMCX-WUJNXBBQSA-N. The full InChI is InChI=1S/C25H25ClF2N4O6S2/c1-12-16(23-17-5-14(26)2-3-19(17)25(27,28)10-37-23)7-21(39-12)22(34)18-8-30-11-31-24(18)32-15-4-13(20(33)6-15)9-38-40(29,35)36/h2-3,5,7-8,11,13,15,20,23,33H,4,6,9-10H2,1H3,(H2,29,35,36)(H,30,31,32)/t13-,15-,20+,23-/m1/s1.
What are the key properties of [(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2S,4R)-4-[[5-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 615.08 g/mol, XLogP of 3.71, 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-[4-[(1S)-7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl]-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118647918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).