[(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate

C23H25N7O5S — CID 159729764

About [(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate

[(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate (PubChem CID 159729764) has the molecular formula C23H25N7O5S and a molecular weight of 511.56 g/mol. Its IUPAC name is [(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
• PubChem CID: 159729764
• Molecular Formula: C23H25N7O5S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.16
• IUPAC Name: [(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
• SMILES: NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(Cc3cn4ccccc4n3)n2)C[C@@H]1O
• InChI: InChI=1S/C23H25N7O5S/c24-36(33,34)35-13-16-7-15(9-21(16)31)8-20-18(10-25-14-26-20)23(32)19-4-6-30(28-19)12-17-11-29-5-2-1-3-22(29)27-17/h1-6,10-11,14-16,21,31H,7-9,12-13H2,(H2,24,33,34)/t15-,16+,21-/m0/s1
• InChIKey: COMOKBJNBWPMBU-MRUHUIDDSA-N
• XLogP: 0.75
• TPSA: 167.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate (CID 159729764) is [(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Cc2ncncc2C(=O)c2ccn(Cc3cn4ccccc4n3)n2)C[C@@H]1O.

What is the InChIKey of [(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?

The InChIKey is COMOKBJNBWPMBU-MRUHUIDDSA-N. The full InChI is InChI=1S/C23H25N7O5S/c24-36(33,34)35-13-16-7-15(9-21(16)31)8-20-18(10-25-14-26-20)23(32)19-4-6-30(28-19)12-17-11-29-5-2-1-3-22(29)27-17/h1-6,10-11,14-16,21,31H,7-9,12-13H2,(H2,24,33,34)/t15-,16+,21-/m0/s1.

What are the key properties of [(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?

[(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate has a molecular weight of 511.56 g/mol, XLogP of 0.75, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-2-hydroxy-4-[[5-[1-(imidazo[1,2-a]pyridin-2-ylmethyl)pyrazole-3-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 159729764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).