2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine

C13H16ClFN4O — CID 159200010

IUPAC2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC[C@H]1O[C@@H](n2ccc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1C
InChIInChI=1S/C13H16ClFN4O/c1-3-8-6(2)9(15)12(20-8)19-5-4-7-10(16)17-13(14)18-11(7)19/h4-6,8-9,12H,3H2,1-2H3,(H2,16,17,18)/t6-,8-,9+,12-/m1/s1
InChIKeyLSFVGDHTAUWMLH-QRKAXHLRSA-N
MW298.75 g/mol
LogP2.95
Rot. Bonds2

About 2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine

2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 159200010) has the molecular formula C13H16ClFN4O and a molecular weight of 298.75 g/mol. Its IUPAC name is 2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID159200010
Molecular FormulaC13H16ClFN4O
Molecular Weight298.75 g/mol
Exact Mass298.10
IUPAC Name2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC[C@H]1O[C@@H](n2ccc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1C
InChIInChI=1S/C13H16ClFN4O/c1-3-8-6(2)9(15)12(20-8)19-5-4-7-10(16)17-13(14)18-11(7)19/h4-6,8-9,12H,3H2,1-2H3,(H2,16,17,18)/t6-,8-,9+,12-/m1/s1
InChIKeyLSFVGDHTAUWMLH-QRKAXHLRSA-N
XLogP2.95
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 159200010) is 2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine is CC[C@H]1O[C@@H](n2ccc3c(N)nc(Cl)nc32)[C@@H](F)[C@@H]1C.
What is the InChIKey of 2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LSFVGDHTAUWMLH-QRKAXHLRSA-N. The full InChI is InChI=1S/C13H16ClFN4O/c1-3-8-6(2)9(15)12(20-8)19-5-4-7-10(16)17-13(14)18-11(7)19/h4-6,8-9,12H,3H2,1-2H3,(H2,16,17,18)/t6-,8-,9+,12-/m1/s1.
What are the key properties of 2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine?
2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 298.75 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 159200010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).