[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid

C21H24FN5O4S — CID 121433695

About [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid

[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid (PubChem CID 121433695) has the molecular formula C21H24FN5O4S and a molecular weight of 461.52 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid.

Molecular Properties

• Compound Name: [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid
• PubChem CID: 121433695
• Molecular Formula: C21H24FN5O4S
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.15
• IUPAC Name: [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid
• SMILES: CN([C@H]1C[C@@H](n2cc(F)c3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O)S(=O)(=O)O
• InChI: InChI=1S/C21H24FN5O4S/c1-26(32(29,30)31)17-8-13(9-18(17)28)27-10-15(22)19-20(23-11-24-21(19)27)25-16-7-6-12-4-2-3-5-14(12)16/h2-5,10-11,13,16-18,28H,6-9H2,1H3,(H,23,24,25)(H,29,30,31)/t13-,16+,17+,18+/m1/s1
• InChIKey: CABGRJLCQZDDGA-QCSYZSNVSA-N
• XLogP: 2.47
• TPSA: 120.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid?

The IUPAC name of [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid (CID 121433695) is [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid.

What is the SMILES notation for [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid?

The canonical SMILES for [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid is CN([C@H]1C[C@@H](n2cc(F)c3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O)S(=O)(=O)O.

What is the InChIKey of [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid?

The InChIKey is CABGRJLCQZDDGA-QCSYZSNVSA-N. The full InChI is InChI=1S/C21H24FN5O4S/c1-26(32(29,30)31)17-8-13(9-18(17)28)27-10-15(22)19-20(23-11-24-21(19)27)25-16-7-6-12-4-2-3-5-14(12)16/h2-5,10-11,13,16-18,28H,6-9H2,1H3,(H,23,24,25)(H,29,30,31)/t13-,16+,17+,18+/m1/s1.

What are the key properties of [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid?

[(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid has a molecular weight of 461.52 g/mol, XLogP of 2.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid is sourced from PubChem (CID 121433695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).