2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol

C28H55F2N5O4S — CID 144529004

IUPAC2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol
SMILESC=C.C=CC=C(C)C.CC.CC(C)(O)O.CCCSc1nc(N)c(N)c(NC2CCC(OCCO)C2F)n1.CF
InChIInChI=1S/C14H24FN5O2S.C6H10.C3H8O2.C2H6.C2H4.CH3F/c1-2-7-23-14-19-12(17)11(16)13(20-14)18-8-3-4-9(10(8)15)22-6-5-21;1-4-5-6(2)3;1-3(2,4)5;3*1-2/h8-10,21H,2-7,16H2,1H3,(H3,17,18,19,20);4-5H,1H2,2-3H3;4-5H,1-2H3;1-2H3;1-2H2;1H3
InChIKeyKQAYBQVRSBXYCC-UHFFFAOYSA-N
MW595.84 g/mol
LogP5.69
Rot. Bonds9

About 2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol

2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol (PubChem CID 144529004) has the molecular formula C28H55F2N5O4S and a molecular weight of 595.84 g/mol. Its IUPAC name is 2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol.

Molecular Properties

Compound Name2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol
PubChem CID144529004
Molecular FormulaC28H55F2N5O4S
Molecular Weight595.84 g/mol
Exact Mass595.39
IUPAC Name2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol
SMILESC=C.C=CC=C(C)C.CC.CC(C)(O)O.CCCSc1nc(N)c(N)c(NC2CCC(OCCO)C2F)n1.CF
InChIInChI=1S/C14H24FN5O2S.C6H10.C3H8O2.C2H6.C2H4.CH3F/c1-2-7-23-14-19-12(17)11(16)13(20-14)18-8-3-4-9(10(8)15)22-6-5-21;1-4-5-6(2)3;1-3(2,4)5;3*1-2/h8-10,21H,2-7,16H2,1H3,(H3,17,18,19,20);4-5H,1H2,2-3H3;4-5H,1-2H3;1-2H3;1-2H2;1H3
InChIKeyKQAYBQVRSBXYCC-UHFFFAOYSA-N
XLogP5.69
TPSA159.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.84
LogP ≤ 55.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,2S,3S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;propane-2,2-diol
CID 144529089
cis-(1S,3R)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-fluorocyclopentane-1,2-diol
CID 144529055
2-[[(3aR,4S,6R,6aS)-6-[[6-[[(3aR,4S,6R,6aS)-4-(2-hydroxyethoxy)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]amino]-5-amino-2-propylsulfanylpyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 146014516
cis-(3R,5S)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 90269338
(1R,2R,3S,5R)-3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
CID 90258403
4-cyclopropyl-1,2-difluorobenzene;2-[(1S)-4-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-(2-hydroxyethoxy)cyclopentyl]oxypropan-2-ol
CID 144805978
2-[[(3aR,4S,6R,6aS)-6-[(5-amino-6-bromo-2-propylsulfanylpyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 90466255
acetylene;3-[(5-amino-6-chloro-2-propylsulfanylpyrimidin-4-yl)amino]cyclopentan-1-ol;propane-2,2-diol
CID 144529026
2-[[6-[(5-amino-2-butylsulfanyl-6-chloropyrimidin-4-yl)amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 22268915
2-[[6-(5-amino-3-propylsulfanyl-2,4,7-triaza-8-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-8-yl)-5-fluoro-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]oxy]ethanol
CID 123730723
3-cyclopropylpyridine;(2S)-1-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-3-(2-hydroxyethoxy)pentan-2-ol
CID 144529185
2-[(1R,3S)-3-[amino-[5-amino-6-(methylamino)-2-propylsulfanylpyrimidin-4-yl]amino]cyclopentyl]oxyethanol
CID 126627085

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol?
The IUPAC name of 2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol (CID 144529004) is 2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol.
What is the SMILES notation for 2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol?
The canonical SMILES for 2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol is C=C.C=CC=C(C)C.CC.CC(C)(O)O.CCCSc1nc(N)c(N)c(NC2CCC(OCCO)C2F)n1.CF.
What is the InChIKey of 2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol?
The InChIKey is KQAYBQVRSBXYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24FN5O2S.C6H10.C3H8O2.C2H6.C2H4.CH3F/c1-2-7-23-14-19-12(17)11(16)13(20-14)18-8-3-4-9(10(8)15)22-6-5-21;1-4-5-6(2)3;1-3(2,4)5;3*1-2/h8-10,21H,2-7,16H2,1H3,(H3,17,18,19,20);4-5H,1H2,2-3H3;4-5H,1-2H3;1-2H3;1-2H2;1H3.
What are the key properties of 2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol?
2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol has a molecular weight of 595.84 g/mol, XLogP of 5.69, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(5,6-diamino-2-propylsulfanylpyrimidin-4-yl)amino]-2-fluorocyclopentyl]oxyethanol;ethane;ethene;fluoromethane;4-methylpenta-1,3-diene;propane-2,2-diol is sourced from PubChem (CID 144529004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).