2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate

C19H23FN8O2 — CID 122416940

IUPAC2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)OCCF)C3)ncnc21
InChIInChI=1S/C19H23FN8O2/c1-3-28-17(13-8-21-12(2)22-9-13)26-15-16(23-11-24-18(15)28)25-14-4-6-27(10-14)19(29)30-7-5-20/h8-9,11,14H,3-7,10H2,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKeyLILGJOCZNGFDMM-AWEZNQCLSA-N
MW414.45 g/mol
LogP2.20
Rot. Bonds6

About 2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate

2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 122416940) has the molecular formula C19H23FN8O2 and a molecular weight of 414.45 g/mol. Its IUPAC name is 2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate
PubChem CID122416940
Molecular FormulaC19H23FN8O2
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Name2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate
SMILESCCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)OCCF)C3)ncnc21
InChIInChI=1S/C19H23FN8O2/c1-3-28-17(13-8-21-12(2)22-9-13)26-15-16(23-11-24-18(15)28)25-14-4-6-27(10-14)19(29)30-7-5-20/h8-9,11,14H,3-7,10H2,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKeyLILGJOCZNGFDMM-AWEZNQCLSA-N
XLogP2.20
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of 2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate (CID 122416940) is 2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for 2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)OCCF)C3)ncnc21.
What is the InChIKey of 2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is LILGJOCZNGFDMM-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23FN8O2/c1-3-28-17(13-8-21-12(2)22-9-13)26-15-16(23-11-24-18(15)28)25-14-4-6-27(10-14)19(29)30-7-5-20/h8-9,11,14H,3-7,10H2,1-2H3,(H,23,24,25)/t14-/m0/s1.
What are the key properties of 2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate?
2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 414.45 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122416940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).