[(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C25H26ClFN4O5S2 — CID 144991485

IUPAC[(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCc1sc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)cc1C1OCCc2ccc(Cl)c(F)c21
InChIInChI=1S/C25H26ClFN4O5S2/c1-13-17(24-21-15(6-7-35-24)3-5-19(26)22(21)27)9-20(37-13)23(32)18-10-29-12-30-25(18)31-16-4-2-14(8-16)11-36-38(28,33)34/h3,5,9-10,12,14,16,24H,2,4,6-8,11H2,1H3,(H2,28,33,34)(H,29,30,31)/t14-,16+,24?/m1/s1
InChIKeyMFVMYUDFPBHXOK-NQEWEAQBSA-N
MW581.09 g/mol
LogP4.33
Rot. Bonds8

About [(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 144991485) has the molecular formula C25H26ClFN4O5S2 and a molecular weight of 581.09 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID144991485
Molecular FormulaC25H26ClFN4O5S2
Molecular Weight581.09 g/mol
Exact Mass580.10
IUPAC Name[(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCc1sc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)cc1C1OCCc2ccc(Cl)c(F)c21
InChIInChI=1S/C25H26ClFN4O5S2/c1-13-17(24-21-15(6-7-35-24)3-5-19(26)22(21)27)9-20(37-13)23(32)18-10-29-12-30-25(18)31-16-4-2-14(8-16)11-36-38(28,33)34/h3,5,9-10,12,14,16,24H,2,4,6-8,11H2,1H3,(H2,28,33,34)(H,29,30,31)/t14-,16+,24?/m1/s1
InChIKeyMFVMYUDFPBHXOK-NQEWEAQBSA-N
XLogP4.33
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.09
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 144991485) is [(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is Cc1sc(C(=O)c2cncnc2N[C@H]2CC[C@@H](COS(N)(=O)=O)C2)cc1C1OCCc2ccc(Cl)c(F)c21.
What is the InChIKey of [(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is MFVMYUDFPBHXOK-NQEWEAQBSA-N. The full InChI is InChI=1S/C25H26ClFN4O5S2/c1-13-17(24-21-15(6-7-35-24)3-5-19(26)22(21)27)9-20(37-13)23(32)18-10-29-12-30-25(18)31-16-4-2-14(8-16)11-36-38(28,33)34/h3,5,9-10,12,14,16,24H,2,4,6-8,11H2,1H3,(H2,28,33,34)(H,29,30,31)/t14-,16+,24?/m1/s1.
What are the key properties of [(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 581.09 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[[5-[4-(7-chloro-8-fluoro-3,4-dihydro-1H-isochromen-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 144991485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).