2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol

C19H36ClFN4O4S — CID 144529089

IUPAC2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol
SMILESCC.CC(C)(O)O.CCCSc1nc(Cl)c(N)c(N[C@H]2CC[C@@H](OCCO)[C@H]2F)n1
InChIInChI=1S/C14H22ClFN4O2S.C3H8O2.C2H6/c1-2-7-23-14-19-12(15)11(17)13(20-14)18-8-3-4-9(10(8)16)22-6-5-21;1-3(2,4)5;1-2/h8-10,21H,2-7,17H2,1H3,(H,18,19,20);4-5H,1-2H3;1-2H3/t8-,9+,10-;;/m0../s1
InChIKeyQMKKLNWBPJUJRU-YNKWIVAQSA-N
MW471.04 g/mol
LogP3.24
Rot. Bonds8

About 2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol

2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol (PubChem CID 144529089) has the molecular formula C19H36ClFN4O4S and a molecular weight of 471.04 g/mol. Its IUPAC name is 2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol.

Molecular Properties

Compound Name2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol
PubChem CID144529089
Molecular FormulaC19H36ClFN4O4S
Molecular Weight471.04 g/mol
Exact Mass470.21
IUPAC Name2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol
SMILESCC.CC(C)(O)O.CCCSc1nc(Cl)c(N)c(N[C@H]2CC[C@@H](OCCO)[C@H]2F)n1
InChIInChI=1S/C14H22ClFN4O2S.C3H8O2.C2H6/c1-2-7-23-14-19-12(15)11(17)13(20-14)18-8-3-4-9(10(8)16)22-6-5-21;1-3(2,4)5;1-2/h8-10,21H,2-7,17H2,1H3,(H,18,19,20);4-5H,1-2H3;1-2H3/t8-,9+,10-;;/m0../s1
InChIKeyQMKKLNWBPJUJRU-YNKWIVAQSA-N
XLogP3.24
TPSA133.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.04
LogP ≤ 53.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol?
The IUPAC name of 2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol (CID 144529089) is 2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol.
What is the SMILES notation for 2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol?
The canonical SMILES for 2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol is CC.CC(C)(O)O.CCCSc1nc(Cl)c(N)c(N[C@H]2CC[C@@H](OCCO)[C@H]2F)n1.
What is the InChIKey of 2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol?
The InChIKey is QMKKLNWBPJUJRU-YNKWIVAQSA-N. The full InChI is InChI=1S/C14H22ClFN4O2S.C3H8O2.C2H6/c1-2-7-23-14-19-12(15)11(17)13(20-14)18-8-3-4-9(10(8)16)22-6-5-21;1-3(2,4)5;1-2/h8-10,21H,2-7,17H2,1H3,(H,18,19,20);4-5H,1-2H3;1-2H3/t8-,9+,10-;;/m0../s1.
What are the key properties of 2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol?
2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol has a molecular weight of 471.04 g/mol, XLogP of 3.24, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol is sourced from PubChem (CID 144529089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).