[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C21H21Cl2N5O6S2 — CID 118639048

About [(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 118639048) has the molecular formula C21H21Cl2N5O6S2 and a molecular weight of 574.47 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 118639048
• Molecular Formula: C21H21Cl2N5O6S2
• Molecular Weight: 574.47 g/mol
• Exact Mass: 573.03
• IUPAC Name: [(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)n3)c(Cl)s2)C[C@@H]1O
• InChI: InChI=1S/C21H21Cl2N5O6S2/c22-17-3-1-2-14(28-17)18(30)12-6-16(35-20(12)23)19(31)13-7-25-9-26-21(13)27-11-4-10(15(29)5-11)8-34-36(24,32)33/h1-3,6-7,9-11,15,18,29-30H,4-5,8H2,(H2,24,32,33)(H,25,26,27)/t10-,11-,15+,18?/m1/s1
• InChIKey: XRTNAEKEDZVZHF-BOIOOMNPSA-N
• XLogP: 2.32
• TPSA: 177.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.47
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 118639048) is [(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(C(O)c3cccc(Cl)n3)c(Cl)s2)C[C@@H]1O.

What is the InChIKey of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The InChIKey is XRTNAEKEDZVZHF-BOIOOMNPSA-N. The full InChI is InChI=1S/C21H21Cl2N5O6S2/c22-17-3-1-2-14(28-17)18(30)12-6-16(35-20(12)23)19(31)13-7-25-9-26-21(13)27-11-4-10(15(29)5-11)8-34-36(24,32)33/h1-3,6-7,9-11,15,18,29-30H,4-5,8H2,(H2,24,32,33)(H,25,26,27)/t10-,11-,15+,18?/m1/s1.

What are the key properties of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 574.47 g/mol, XLogP of 2.32, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118639048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).