[(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate

C23H24BrFN4O6S — CID 118639380

IUPAC[(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate
SMILESCc1oc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)cc1Cc1cccc(Br)c1
InChIInChI=1S/C23H24BrFN4O6S/c1-12-14(5-13-3-2-4-16(24)6-13)8-19(35-12)22(31)17-9-27-11-28-23(17)29-18-7-15(21(30)20(18)25)10-34-36(26,32)33/h2-4,6,8-9,11,15,18,20-21,30H,5,7,10H2,1H3,(H2,26,32,33)(H,27,28,29)/t15-,18-,20-,21-/m1/s1
InChIKeyGBLXROQNHOBQLL-ZQYQINFJSA-N
MW583.44 g/mol
LogP2.68
Rot. Bonds9

About [(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118639380) has the molecular formula C23H24BrFN4O6S and a molecular weight of 583.44 g/mol. Its IUPAC name is [(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate
PubChem CID118639380
Molecular FormulaC23H24BrFN4O6S
Molecular Weight583.44 g/mol
Exact Mass582.06
IUPAC Name[(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate
SMILESCc1oc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)cc1Cc1cccc(Br)c1
InChIInChI=1S/C23H24BrFN4O6S/c1-12-14(5-13-3-2-4-16(24)6-13)8-19(35-12)22(31)17-9-27-11-28-23(17)29-18-7-15(21(30)20(18)25)10-34-36(26,32)33/h2-4,6,8-9,11,15,18,20-21,30H,5,7,10H2,1H3,(H2,26,32,33)(H,27,28,29)/t15-,18-,20-,21-/m1/s1
InChIKeyGBLXROQNHOBQLL-ZQYQINFJSA-N
XLogP2.68
TPSA157.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.44
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate (CID 118639380) is [(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate is Cc1oc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]2F)cc1Cc1cccc(Br)c1.
What is the InChIKey of [(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate?
The InChIKey is GBLXROQNHOBQLL-ZQYQINFJSA-N. The full InChI is InChI=1S/C23H24BrFN4O6S/c1-12-14(5-13-3-2-4-16(24)6-13)8-19(35-12)22(31)17-9-27-11-28-23(17)29-18-7-15(21(30)20(18)25)10-34-36(26,32)33/h2-4,6,8-9,11,15,18,20-21,30H,5,7,10H2,1H3,(H2,26,32,33)(H,27,28,29)/t15-,18-,20-,21-/m1/s1.
What are the key properties of [(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 583.44 g/mol, XLogP of 2.68, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4R)-4-[[5-[4-[(3-bromophenyl)methyl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118639380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).