[(1R,3S)-3-[[5-[3-(4-oxo-1H-isochromen-1-yl)cyclopenta-1,3-diene-1-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C25H26N4O6S — CID 166806263

About [(1R,3S)-3-[[5-[3-(4-oxo-1H-isochromen-1-yl)cyclopenta-1,3-diene-1-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-[3-(4-oxo-1H-isochromen-1-yl)cyclopenta-1,3-diene-1-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 166806263) has the molecular formula C25H26N4O6S and a molecular weight of 510.57 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[3-(4-oxo-1H-isochromen-1-yl)cyclopenta-1,3-diene-1-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[[5-[3-(4-oxo-1H-isochromen-1-yl)cyclopenta-1,3-diene-1-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 166806263
• Molecular Formula: C25H26N4O6S
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.16
• IUPAC Name: [(1R,3S)-3-[[5-[3-(4-oxo-1H-isochromen-1-yl)cyclopenta-1,3-diene-1-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(=O)C2=CC(C3OCC(=O)c4ccccc43)=CC2)C1
• InChI: InChI=1S/C25H26N4O6S/c26-36(32,33)35-12-15-5-8-18(9-15)29-25-21(11-27-14-28-25)23(31)16-6-7-17(10-16)24-20-4-2-1-3-19(20)22(30)13-34-24/h1-4,7,10-11,14-15,18,24H,5-6,8-9,12-13H2,(H2,26,32,33)(H,27,28,29)/t15-,18+,24?/m1/s1
• InChIKey: JGULWAMQESOWII-YNPWLRABSA-N
• XLogP: 2.67
• TPSA: 150.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[3-(4-oxo-1H-isochromen-1-yl)cyclopenta-1,3-diene-1-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,3S)-3-[[5-[3-(4-oxo-1H-isochromen-1-yl)cyclopenta-1,3-diene-1-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 166806263) is [(1R,3S)-3-[[5-[3-(4-oxo-1H-isochromen-1-yl)cyclopenta-1,3-diene-1-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,3S)-3-[[5-[3-(4-oxo-1H-isochromen-1-yl)cyclopenta-1,3-diene-1-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,3S)-3-[[5-[3-(4-oxo-1H-isochromen-1-yl)cyclopenta-1,3-diene-1-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@@H]1CC[C@H](Nc2ncncc2C(=O)C2=CC(C3OCC(=O)c4ccccc43)=CC2)C1.

What is the InChIKey of [(1R,3S)-3-[[5-[3-(4-oxo-1H-isochromen-1-yl)cyclopenta-1,3-diene-1-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is JGULWAMQESOWII-YNPWLRABSA-N. The full InChI is InChI=1S/C25H26N4O6S/c26-36(32,33)35-12-15-5-8-18(9-15)29-25-21(11-27-14-28-25)23(31)16-6-7-17(10-16)24-20-4-2-1-3-19(20)22(30)13-34-24/h1-4,7,10-11,14-15,18,24H,5-6,8-9,12-13H2,(H2,26,32,33)(H,27,28,29)/t15-,18+,24?/m1/s1.

What are the key properties of [(1R,3S)-3-[[5-[3-(4-oxo-1H-isochromen-1-yl)cyclopenta-1,3-diene-1-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[(1R,3S)-3-[[5-[3-(4-oxo-1H-isochromen-1-yl)cyclopenta-1,3-diene-1-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 510.57 g/mol, XLogP of 2.67, 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-[3-(4-oxo-1H-isochromen-1-yl)cyclopenta-1,3-diene-1-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 166806263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).