[(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate

C19H21ClN6O5S2 — CID 151948773

About [(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate

[(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (PubChem CID 151948773) has the molecular formula C19H21ClN6O5S2 and a molecular weight of 513.00 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
• PubChem CID: 151948773
• Molecular Formula: C19H21ClN6O5S2
• Molecular Weight: 513.00 g/mol
• Exact Mass: 512.07
• IUPAC Name: [(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
• SMILES: CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(Cl)s3)n2)C[C@@H]1O
• InChI: InChI=1S/C19H21ClN6O5S2/c1-21-33(29,30)31-16-7-11(6-15(16)27)24-19-13(8-22-10-23-19)18(28)14-4-5-26(25-14)9-12-2-3-17(20)32-12/h2-5,8,10-11,15-16,21,27H,6-7,9H2,1H3,(H,22,23,24)/t11-,15+,16-/m1/s1
• InChIKey: TWEVNMGGVFTQAA-XFBWCDHKSA-N
• XLogP: 1.45
• TPSA: 148.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.00
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

The IUPAC name of [(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (CID 151948773) is [(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.

What is the SMILES notation for [(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

The canonical SMILES for [(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2ccn(Cc3ccc(Cl)s3)n2)C[C@@H]1O.

What is the InChIKey of [(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

The InChIKey is TWEVNMGGVFTQAA-XFBWCDHKSA-N. The full InChI is InChI=1S/C19H21ClN6O5S2/c1-21-33(29,30)31-16-7-11(6-15(16)27)24-19-13(8-22-10-23-19)18(28)14-4-5-26(25-14)9-12-2-3-17(20)32-12/h2-5,8,10-11,15-16,21,27H,6-7,9H2,1H3,(H,22,23,24)/t11-,15+,16-/m1/s1.

What are the key properties of [(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

[(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate has a molecular weight of 513.00 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[1-[(5-chlorothiophen-2-yl)methyl]pyrazole-3-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is sourced from PubChem (CID 151948773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).