[(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methylsulfamic acid

C20H25ClN4O6S — CID 71272568

IUPAC[(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methylsulfamic acid
SMILESCO[C@H]1Cc2cc(Cl)ccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](CNS(=O)(=O)O)[C@@H](O)C2)ncn1
InChIInChI=1S/C20H25ClN4O6S/c1-30-17-6-11-4-13(21)2-3-15(11)20(17)25-18-8-19(23-10-22-18)31-14-5-12(16(26)7-14)9-24-32(27,28)29/h2-4,8,10,12,14,16-17,20,24,26H,5-7,9H2,1H3,(H,22,23,25)(H,27,28,29)/t12-,14+,16-,17-,20+/m0/s1
InChIKeyZEZWDYQVGGVCOK-RCVGXTDISA-N
MW484.96 g/mol
LogP1.76
Rot. Bonds8

About [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methylsulfamic acid

[(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methylsulfamic acid (PubChem CID 71272568) has the molecular formula C20H25ClN4O6S and a molecular weight of 484.96 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methylsulfamic acid.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methylsulfamic acid
PubChem CID71272568
Molecular FormulaC20H25ClN4O6S
Molecular Weight484.96 g/mol
Exact Mass484.12
IUPAC Name[(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methylsulfamic acid
SMILESCO[C@H]1Cc2cc(Cl)ccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](CNS(=O)(=O)O)[C@@H](O)C2)ncn1
InChIInChI=1S/C20H25ClN4O6S/c1-30-17-6-11-4-13(21)2-3-15(11)20(17)25-18-8-19(23-10-22-18)31-14-5-12(16(26)7-14)9-24-32(27,28)29/h2-4,8,10,12,14,16-17,20,24,26H,5-7,9H2,1H3,(H,22,23,25)(H,27,28,29)/t12-,14+,16-,17-,20+/m0/s1
InChIKeyZEZWDYQVGGVCOK-RCVGXTDISA-N
XLogP1.76
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.96
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methylsulfamic acid?
The IUPAC name of [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methylsulfamic acid (CID 71272568) is [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methylsulfamic acid.
What is the SMILES notation for [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methylsulfamic acid?
The canonical SMILES for [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methylsulfamic acid is CO[C@H]1Cc2cc(Cl)ccc2[C@H]1Nc1cc(O[C@@H]2C[C@@H](CNS(=O)(=O)O)[C@@H](O)C2)ncn1.
What is the InChIKey of [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methylsulfamic acid?
The InChIKey is ZEZWDYQVGGVCOK-RCVGXTDISA-N. The full InChI is InChI=1S/C20H25ClN4O6S/c1-30-17-6-11-4-13(21)2-3-15(11)20(17)25-18-8-19(23-10-22-18)31-14-5-12(16(26)7-14)9-24-32(27,28)29/h2-4,8,10,12,14,16-17,20,24,26H,5-7,9H2,1H3,(H,22,23,25)(H,27,28,29)/t12-,14+,16-,17-,20+/m0/s1.
What are the key properties of [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methylsulfamic acid?
[(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methylsulfamic acid has a molecular weight of 484.96 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R)-4-[6-[[(1R,2S)-5-chloro-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrimidin-4-yl]oxy-2-hydroxycyclopentyl]methylsulfamic acid is sourced from PubChem (CID 71272568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).