[(1R,2S,4R)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C22H27N7O5S2 — CID 118639093

About [(1R,2S,4R)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118639093) has the molecular formula C22H27N7O5S2 and a molecular weight of 533.64 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 118639093
• Molecular Formula: C22H27N7O5S2
• Molecular Weight: 533.64 g/mol
• Exact Mass: 533.15
• IUPAC Name: [(1R,2S,4R)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(CN3CCn4ccnc4C3)cs2)C[C@@H]1O
• InChI: InChI=1S/C22H27N7O5S2/c23-36(32,33)34-11-15-6-16(7-18(15)30)27-22-17(8-24-13-26-22)21(31)19-5-14(12-35-19)9-28-3-4-29-2-1-25-20(29)10-28/h1-2,5,8,12-13,15-16,18,30H,3-4,6-7,9-11H2,(H2,23,32,33)(H,24,26,27)/t15-,16-,18+/m1/s1
• InChIKey: GIRKQEDWIURLCI-NUJGCVRESA-N
• XLogP: 0.75
• TPSA: 165.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.64
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2S,4R)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118639093) is [(1R,2S,4R)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2S,4R)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2S,4R)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(CN3CCn4ccnc4C3)cs2)C[C@@H]1O.

What is the InChIKey of [(1R,2S,4R)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The InChIKey is GIRKQEDWIURLCI-NUJGCVRESA-N. The full InChI is InChI=1S/C22H27N7O5S2/c23-36(32,33)34-11-15-6-16(7-18(15)30)27-22-17(8-24-13-26-22)21(31)19-5-14(12-35-19)9-28-3-4-29-2-1-25-20(29)10-28/h1-2,5,8,12-13,15-16,18,30H,3-4,6-7,9-11H2,(H2,23,32,33)(H,24,26,27)/t15-,16-,18+/m1/s1.

What are the key properties of [(1R,2S,4R)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

[(1R,2S,4R)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 533.64 g/mol, XLogP of 0.75, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118639093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).