4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine

C14H17ClFN3 — CID 158298340

IUPAC4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine
SMILESCC[C@H]1C[C@@H](c2c[nH]c3c(Cl)ncnc23)[C@H](F)[C@@H]1C
InChIInChI=1S/C14H17ClFN3/c1-3-8-4-9(11(16)7(8)2)10-5-17-13-12(10)18-6-19-14(13)15/h5-9,11,17H,3-4H2,1-2H3/t7-,8+,9+,11-/m1/s1
InChIKeyYGEDWJXPRFWPGU-UYAYMFIHSA-N
MW281.76 g/mol
LogP4.10
Rot. Bonds2

About 4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine

4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine (PubChem CID 158298340) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is 4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine
PubChem CID158298340
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC Name4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine
SMILESCC[C@H]1C[C@@H](c2c[nH]c3c(Cl)ncnc23)[C@H](F)[C@@H]1C
InChIInChI=1S/C14H17ClFN3/c1-3-8-4-9(11(16)7(8)2)10-5-17-13-12(10)18-6-19-14(13)15/h5-9,11,17H,3-4H2,1-2H3/t7-,8+,9+,11-/m1/s1
InChIKeyYGEDWJXPRFWPGU-UYAYMFIHSA-N
XLogP4.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine (CID 158298340) is 4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine is CC[C@H]1C[C@@H](c2c[nH]c3c(Cl)ncnc23)[C@H](F)[C@@H]1C.
What is the InChIKey of 4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is YGEDWJXPRFWPGU-UYAYMFIHSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-3-8-4-9(11(16)7(8)2)10-5-17-13-12(10)18-6-19-14(13)15/h5-9,11,17H,3-4H2,1-2H3/t7-,8+,9+,11-/m1/s1.
What are the key properties of 4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine?
4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 281.76 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[(1S,2R,3R,4S)-4-ethyl-2-fluoro-3-methylcyclopentyl]-5H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 158298340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).