[(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate

C22H28FN5O5S — CID 139423785

IUPAC[(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate
SMILESCC[C@@H](COS(N)(=O)=O)[C@@H](O)Cn1cc(F)c2c(N[C@@H]3c4ccccc4C[C@@H]3OC)ncnc21
InChIInChI=1S/C22H28FN5O5S/c1-3-13(11-33-34(24,30)31)17(29)10-28-9-16(23)19-21(25-12-26-22(19)28)27-20-15-7-5-4-6-14(15)8-18(20)32-2/h4-7,9,12-13,17-18,20,29H,3,8,10-11H2,1-2H3,(H2,24,30,31)(H,25,26,27)/t13-,17-,18-,20+/m0/s1
InChIKeyCZUBLNRAHAGFIR-HKVPTBLXSA-N
MW493.56 g/mol
LogP1.90
Rot. Bonds10

About [(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate

[(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate (PubChem CID 139423785) has the molecular formula C22H28FN5O5S and a molecular weight of 493.56 g/mol. Its IUPAC name is [(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate.

Molecular Properties

Compound Name[(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate
PubChem CID139423785
Molecular FormulaC22H28FN5O5S
Molecular Weight493.56 g/mol
Exact Mass493.18
IUPAC Name[(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate
SMILESCC[C@@H](COS(N)(=O)=O)[C@@H](O)Cn1cc(F)c2c(N[C@@H]3c4ccccc4C[C@@H]3OC)ncnc21
InChIInChI=1S/C22H28FN5O5S/c1-3-13(11-33-34(24,30)31)17(29)10-28-9-16(23)19-21(25-12-26-22(19)28)27-20-15-7-5-4-6-14(15)8-18(20)32-2/h4-7,9,12-13,17-18,20,29H,3,8,10-11H2,1-2H3,(H2,24,30,31)(H,25,26,27)/t13-,17-,18-,20+/m0/s1
InChIKeyCZUBLNRAHAGFIR-HKVPTBLXSA-N
XLogP1.90
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate?
The IUPAC name of [(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate (CID 139423785) is [(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate.
What is the SMILES notation for [(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate?
The canonical SMILES for [(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate is CC[C@@H](COS(N)(=O)=O)[C@@H](O)Cn1cc(F)c2c(N[C@@H]3c4ccccc4C[C@@H]3OC)ncnc21.
What is the InChIKey of [(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate?
The InChIKey is CZUBLNRAHAGFIR-HKVPTBLXSA-N. The full InChI is InChI=1S/C22H28FN5O5S/c1-3-13(11-33-34(24,30)31)17(29)10-28-9-16(23)19-21(25-12-26-22(19)28)27-20-15-7-5-4-6-14(15)8-18(20)32-2/h4-7,9,12-13,17-18,20,29H,3,8,10-11H2,1-2H3,(H2,24,30,31)(H,25,26,27)/t13-,17-,18-,20+/m0/s1.
What are the key properties of [(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate?
[(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate has a molecular weight of 493.56 g/mol, XLogP of 1.90, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-ethyl-4-[5-fluoro-4-[[(1R,2S)-2-methoxy-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxybutyl] sulfamate is sourced from PubChem (CID 139423785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).