[(1R,3S)-3-[[5-(4-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C26H28N4O5S2 — CID 139354481

About [(1R,3S)-3-[[5-(4-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-(4-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 139354481) has the molecular formula C26H28N4O5S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-(4-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[[5-(4-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 139354481
• Molecular Formula: C26H28N4O5S2
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.15
• IUPAC Name: [(1R,3S)-3-[[5-(4-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(=O)c2cc(C3OCC4(CC4)c4ccccc43)cs2)C1
• InChI: InChI=1S/C26H28N4O5S2/c27-37(32,33)35-12-16-5-6-18(9-16)30-25-20(11-28-15-29-25)23(31)22-10-17(13-36-22)24-19-3-1-2-4-21(19)26(7-8-26)14-34-24/h1-4,10-11,13,15-16,18,24H,5-9,12,14H2,(H2,27,32,33)(H,28,29,30)/t16-,18+,24?/m1/s1
• InChIKey: SQSYBAQAHRONKA-AHRLYPMVSA-N
• XLogP: 3.72
• TPSA: 133.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-(4-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,3S)-3-[[5-(4-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 139354481) is [(1R,3S)-3-[[5-(4-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,3S)-3-[[5-(4-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,3S)-3-[[5-(4-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(=O)c2cc(C3OCC4(CC4)c4ccccc43)cs2)C1.

What is the InChIKey of [(1R,3S)-3-[[5-(4-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is SQSYBAQAHRONKA-AHRLYPMVSA-N. The full InChI is InChI=1S/C26H28N4O5S2/c27-37(32,33)35-12-16-5-6-18(9-16)30-25-20(11-28-15-29-25)23(31)22-10-17(13-36-22)24-19-3-1-2-4-21(19)26(7-8-26)14-34-24/h1-4,10-11,13,15-16,18,24H,5-9,12,14H2,(H2,27,32,33)(H,28,29,30)/t16-,18+,24?/m1/s1.

What are the key properties of [(1R,3S)-3-[[5-(4-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[(1R,3S)-3-[[5-(4-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 540.67 g/mol, XLogP of 3.72, 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-spiro[1,3-dihydroisochromene-4,1'-cyclopropane]-1-ylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 139354481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).