[(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C24H25ClF2N4O5S2 — CID 162574059

About [(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 162574059) has the molecular formula C24H25ClF2N4O5S2 and a molecular weight of 587.07 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 162574059
• Molecular Formula: C24H25ClF2N4O5S2
• Molecular Weight: 587.07 g/mol
• Exact Mass: 586.09
• IUPAC Name: [(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(O)c2cc(C3OCC(F)(F)c4ccc(Cl)cc43)cs2)C1
• InChI: InChI=1S/C24H25ClF2N4O5S2/c25-15-2-4-19-17(7-15)22(35-11-24(19,26)27)14-6-20(37-10-14)21(32)18-8-29-12-30-23(18)31-16-3-1-13(5-16)9-36-38(28,33)34/h2,4,6-8,10,12-13,16,21-22,32H,1,3,5,9,11H2,(H2,28,33,34)(H,29,30,31)/t13-,16+,21?,22?/m1/s1
• InChIKey: BGOYUOYFVPTUPY-DATMAEEJSA-N
• XLogP: 4.29
• TPSA: 136.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.07
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 162574059) is [(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(O)c2cc(C3OCC(F)(F)c4ccc(Cl)cc43)cs2)C1.

What is the InChIKey of [(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is BGOYUOYFVPTUPY-DATMAEEJSA-N. The full InChI is InChI=1S/C24H25ClF2N4O5S2/c25-15-2-4-19-17(7-15)22(35-11-24(19,26)27)14-6-20(37-10-14)21(32)18-8-29-12-30-23(18)31-16-3-1-13(5-16)9-36-38(28,33)34/h2,4,6-8,10,12-13,16,21-22,32H,1,3,5,9,11H2,(H2,28,33,34)(H,29,30,31)/t13-,16+,21?,22?/m1/s1.

What are the key properties of [(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 587.07 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 162574059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).