[(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

C25H27ClN4O7S — CID 118628824

IUPAC[(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
SMILESCc1oc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@H]1OCCc2ccc(Cl)cc21
InChIInChI=1S/C25H27ClN4O7S/c1-13-18(24-19-7-16(26)3-2-14(19)4-5-35-24)9-22(37-13)23(32)20-10-28-12-29-25(20)30-17-6-15(21(31)8-17)11-36-38(27,33)34/h2-3,7,9-10,12,15,17,21,24,31H,4-6,8,11H2,1H3,(H2,27,33,34)(H,28,29,30)/t15-,17-,21+,24-/m1/s1
InChIKeyFCJKGSGGZZOGSE-PJXWOBROSA-N
MW563.03 g/mol
LogP2.70
Rot. Bonds8

About [(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

[(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 (PubChem CID 118628824) has the molecular formula C25H27ClN4O7S and a molecular weight of 563.03 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118628824
Molecular FormulaC25H27ClN4O7S
Molecular Weight563.03 g/mol
Exact Mass562.13
IUPAC Name[(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
SMILESCc1oc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@H]1OCCc2ccc(Cl)cc21
InChIInChI=1S/C25H27ClN4O7S/c1-13-18(24-19-7-16(26)3-2-14(19)4-5-35-24)9-22(37-13)23(32)20-10-28-12-29-25(20)30-17-6-15(21(31)8-17)11-36-38(27,33)34/h2-3,7,9-10,12,15,17,21,24,31H,4-6,8,11H2,1H3,(H2,27,33,34)(H,28,29,30)/t15-,17-,21+,24-/m1/s1
InChIKeyFCJKGSGGZZOGSE-PJXWOBROSA-N
XLogP2.70
TPSA166.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.03
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1oc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)cc1[C@H]1OCCc2ccc(Cl)cc21.
What is the InChIKey of [(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?
The InChIKey is FCJKGSGGZZOGSE-PJXWOBROSA-N. The full InChI is InChI=1S/C25H27ClN4O7S/c1-13-18(24-19-7-16(26)3-2-14(19)4-5-35-24)9-22(37-13)23(32)20-10-28-12-29-25(20)30-17-6-15(21(31)8-17)11-36-38(27,33)34/h2-3,7,9-10,12,15,17,21,24,31H,4-6,8,11H2,1H3,(H2,27,33,34)(H,28,29,30)/t15-,17-,21+,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 563.03 g/mol, XLogP of 2.70, 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-3,4-dihydro-1H-isochromen-1-yl]-5-methylfuran-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118628824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).