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

C21H24FN5O4S — CID 121433630

IUPAC[(1S,2S,4R)-4-[4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid
SMILESCN([C@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5c(F)cccc54)ncnc32)C[C@@H]1O)S(=O)(=O)O
InChIInChI=1S/C21H24FN5O4S/c1-26(32(29,30)31)18-9-12(10-19(18)28)27-8-7-15-20(23-11-24-21(15)27)25-17-6-5-13-14(17)3-2-4-16(13)22/h2-4,7-8,11-12,17-19,28H,5-6,9-10H2,1H3,(H,23,24,25)(H,29,30,31)/t12-,17+,18+,19+/m1/s1
InChIKeyRHSUGDJRWAILIM-JNPHEJMOSA-N
MW461.52 g/mol
LogP2.47
Rot. Bonds5

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

[(1S,2S,4R)-4-[4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid (PubChem CID 121433630) has the molecular formula C21H24FN5O4S and a molecular weight of 461.52 g/mol. Its IUPAC name is [(1S,2S,4R)-4-[4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid.

Molecular Properties

Compound Name[(1S,2S,4R)-4-[4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid
PubChem CID121433630
Molecular FormulaC21H24FN5O4S
Molecular Weight461.52 g/mol
Exact Mass461.15
IUPAC Name[(1S,2S,4R)-4-[4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid
SMILESCN([C@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5c(F)cccc54)ncnc32)C[C@@H]1O)S(=O)(=O)O
InChIInChI=1S/C21H24FN5O4S/c1-26(32(29,30)31)18-9-12(10-19(18)28)27-8-7-15-20(23-11-24-21(15)27)25-17-6-5-13-14(17)3-2-4-16(13)22/h2-4,7-8,11-12,17-19,28H,5-6,9-10H2,1H3,(H,23,24,25)(H,29,30,31)/t12-,17+,18+,19+/m1/s1
InChIKeyRHSUGDJRWAILIM-JNPHEJMOSA-N
XLogP2.47
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R)-4-[4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R)-4-[4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid?
The IUPAC name of [(1S,2S,4R)-4-[4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid (CID 121433630) is [(1S,2S,4R)-4-[4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid.
What is the SMILES notation for [(1S,2S,4R)-4-[4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid?
The canonical SMILES for [(1S,2S,4R)-4-[4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid is CN([C@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5c(F)cccc54)ncnc32)C[C@@H]1O)S(=O)(=O)O.
What is the InChIKey of [(1S,2S,4R)-4-[4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid?
The InChIKey is RHSUGDJRWAILIM-JNPHEJMOSA-N. The full InChI is InChI=1S/C21H24FN5O4S/c1-26(32(29,30)31)18-9-12(10-19(18)28)27-8-7-15-20(23-11-24-21(15)27)25-17-6-5-13-14(17)3-2-4-16(13)22/h2-4,7-8,11-12,17-19,28H,5-6,9-10H2,1H3,(H,23,24,25)(H,29,30,31)/t12-,17+,18+,19+/m1/s1.
What are the key properties of [(1S,2S,4R)-4-[4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid?
[(1S,2S,4R)-4-[4-[[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[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)-4-fluoro-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]-methylsulfamic acid is sourced from PubChem (CID 121433630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).